data_template # # PDB DEPOSITION FORM # # This mmCIF form can be used to submit NMR structures to the Protein Data Bank # (PDB; http://www.rcsb.org/). It is an alternative to the # Web-based deposition tool, ADIT (http://pdb.rutgers.edu/adit/). # # An optional data format precheck is available at # http://pdb.rutgers.edu/validate/ # # After this form is completed, please send it to deposit@rcsb.rutgers.edu or # ftp the file to pdb.rutgers.edu/private and send a message notifying the # PDB that your structure has been submitted to deposit@rcsb.rutgers.edu. # # Any questions about deposition should be sent to deposit@rcsb.rutgers.edu. # # The information in this form is divided into the following sections: # # Deposition # Citation # Chemical/Biological Features # Structure Features # Sample Preparation # Data Collection # Refinement # Software # Coordinates # # # Each section contains definitions and examples of the data items to be # entered. Lines begining with a "#" are comments. Your data should replace # the question marks found in the portions of the file between lines of # "~" symbols. # # If the requested information is not relevant to your structure, the question # mark should be left in the form. # # In mmCIF format, identifiers (tokens with the extension _id, such as # _citation_author.citation_id) are used to differentiate between parallel # entries within a category. Multiple equivalent entries can be entered by # the use of loops. For example in the category citation_author, multiple # authors for two different citations (primary and 1) can be included in a loop: # # loop_ # _citation_author.citation_id # _citation_author.name # primary 'Holtz, K.M.' # primary 'Stec, B.' # primary 'Kantrowitz, E.R.' # 1 'Murphy, J.E.' # 1 'Stec, B.' # 1 'Ma, L.' # 1 'Kantrowitz, E.R.' # # Please see http://ndbserver.rutgers.edu/mmcif/examples/index.html for examples # of mmCIF format files. # #***************************************************************************** # # Deposition # #***************************************************************************** # # # Category = audit_contact_author # # Enter the name, address, e-mail, and phone # numbers for the contact person for this deposition. # # ==> Contact name (_audit_contact_author.name) # # # The name of the author to whom correspondence should be # addressed. The names should be in the format: # Smith, J.H. or Jones Jr., B.T. # # For example: Parkinson, G. # # ==> Contact e-mail (_audit_contact_author.email) # # The electronic mail address of the corresponding author. # # For example: parkinson@rutchem.rutgers.edu # # ==> Contact address (_audit_contact_author.address) # # The mailing address of the corresponding author. # # For example: # # Department of Chemistry # Rutgers, The State University of New Jersey # 610 Taylor Road # Piscataway, New Jersey 08854-8087 # USA # # ==> Contact phone number (_audit_contact_author.phone) # # The phone number of the corresponding author. # # The recommended style includes the international dialing prefix, # the area code in parentheses, followed by the local number with # no spaces. # # For example: 1(732)4450103 # # ==> Contact fax number (_audit_contact_author.fax) # # The facsimile number of the corresponding author. # # The recommended style includes the international dialing prefix, # the area code in parentheses, followed by the local number with # no spaces. # # For example: 1(732)4454230 # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Replace the question marks in the template below with your data. # # _audit_contact_author.name ? _audit_contact_author.email ? _audit_contact_author.address ? _audit_contact_author.phone ? _audit_contact_author.fax ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = status # # Choose the manner in which you would like your deposited data to be released. # Please note that unless you select otherwise, your data will be RELEASED # IMMEDIATELY. # # ==> Release status for coordinates # ==> (_ndb_database_status.dep_release_code_coordinates) # # Choose the manner in which you would like the coordinates for this # deposition to be released. Please note that unless you select otherwise, # your coordinates will be RELEASED IMMEDIATELY. # # For example: RELEASE NOW = Release immediately # HOLD FOR PUBLICATION = Hold until primary citation is published # HOLD FOR 6 MONTHS = Hold for 6 months # HOLD FOR 1 YEAR = Hold for 1 year # # ==> Release status for nmr constraints # ==> (_ndb_database_status.dep_release_code_nmr_constraints ) # # Choose the manner in which you would like the structure factors for this # deposition to be released. Please note that unless you select otherwise, # your structure factors will be RELEASED IMMEDIATELY. # # For example RELEASE NOW = Release immediately # HOLD FOR PUBLICATION = Hold until primary citation is published # HOLD FOR 6 MONTHS = Hold for 6 months # HOLD FOR 1 YEAR = Hold for 1 year # HOLD FOR 2 YEARS = Hold for 2 years # HOLD FOR 3 YEARS = Hold for 3 years #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Replace the question marks in the template below with your data. # # _ndb_database_status.dep_release_code_coordinates ? _ndb_database_status.dep_release_code_nmr_constraints ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_database_related # If this deposition is one of a group of related entries, you may enter the # ID codes that are related to the current deposition in this section. If this # deposition is related to an entry in another database (other than sequence) # this information may also be entered. # # ==> Database name (_rcsb_database_related.db_name) # # Enter the name of the database containing the related entry. # # For example: PDB - Protein Data Bank # NDB - Nucleic Acid Database # BMRB - BioMagResBank # BMCD - Biological Macromolecule Crystallization Database # # ==> Database ID code (_rcsb_database_related.db_id) # # Enter the identifying code in the related database. # # For example: 1ABC # # ==> Related entry description (_rcsb_database_related.details) # # Enter a description of the related entry. # # For example: 1ABC contains the same protein complexed with Netropsin. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_database_related.db_name _rcsb_database_related.db_id _rcsb_database_related.details ? ? ? #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = struct # # Enter a title for the deposition and any remarks related to this structure # deposition that are not included elsewhere in this deposition. # # ==> Deposition Title (_struct.title) # # Enter a title for this deposition. The author should attempt to convey # the essence of the structure and to distinguish this structural result # from others. # # For example: Crystal Structure Analysis of the B-DNA Dodecamer CGTGAATTCACG # # ==> Other Structure Details (_struct.ndb_details) # # # Enter additional remarks related to this structure deposition that have not # been included elsewhere in the deposition. # # For example: # # Hydrogen bonds between peptide chains follow the Rich and Crick # model II for collagen. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _struct.title ? _struct.ndb_details ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Citation # #***************************************************************************** # # # Category = citation_author # # Enter the names of authors for publications associated with this deposition. # # The primary citation is the article in which the deposited # coordinates were first reported. # # Other related citations may be provided, and are identified as citations # 1 through 5. # # For the primary citation, enter the authors listed in the primary # citation in the order in which they appear in the citation article. # # For the other related citations, enter the authors that correspond # to other citations. # # ==> Citation identifier (_citation_author.citation_id) # # A unique identifier for each citation related to this deposition. # # For example: primary # # ==> Author names (_citation_author.name) # # Enter each author's name individually into a text box in the order in which # they appear in the citation article. # # Names should be in the format: # # Smith, J.H. # van der Marel, G.A. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _citation_author.citation_id _citation_author.name ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Category = citation # # In the following tables, enter the information about each of the citations. # # If the details about the publication are unavailable, select # "To be published" as the journal abbreviation. # # The citation which is labeled "primary" is the citation in which the # deposited coordinates were first reported. Other related citations may be # provided. These are identified as 1 through 5. # # Please note that the authors for each citation are listed separately. # # ==> Citation Identifier (_citation.id) # # A unique identifier for each citation related to this deposition. # # For example: primary # # ==> Year (_citation.year) # # The year in which the citation was published. # # For example: 1981 # # ==> Journal abbreviation (_citation.journal_abbrev) # # # Abbreviated name of the journal in which the citation is published. # # For example: J. Am. Chem. Soc. # # ==> Journal volume (_citation.journal_volume) # # Volume number of the journal in which the citation is published. # # For example: 100 # # ==> First page (_citation.page_first) # # The first page of the citation. # # For example: 101 # # ==> Last page (_citation.page_last) # # The last page of the citation. # # For example: 122 # # ==> Title (_citation.title) # # The title of the citation. # # For example: Crystal Structure Analysis of the B-DNA Dodecamer CGTGAATTCACG # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _citation.id _citation.year _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.title ? ? ? ? ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Chemical/Biological Features # #***************************************************************************** # # # Category = entity # # Enter information about the molecules that are in the asymmetric unit. Each # chemically unique molecule is called an entity and must have a unique identifier. # # # For example, a double stranded nucleic acid molecule would be one entity if # both strands were of identical sequence, but would be two entities if the two # strands were of different sequence. # # ==> Entity identifier (_entity.id) # # This is an identifier for each unique molecule in the asymmetric unit. # Each entity is assigned a numerical ID. # # For example: 1 # # ==> Entity description (_entity.ndb_description) # # The names of the entities. Proteins and biological nucleic acids # (such as t-RNA) are identified by their common names, short NA strands by # their nucleotide sequences, and non-polymer compounds by their chemical or # trivial names. # # Polymer compounds (proteins and nucleic acids) are expected to have # their sequences entered under the category entity_poly. # # For example: # # HIV-1 integrase # HAEIII METHYLTRANSFERASE # FACTOR FOR INVERSION STIMULATION (FIS) # ADENOVIRUS SINGLE-STRANDED DNA-BINDING PROTEIN # PHAGE LAMBDA CRO # DIPTHERIA TOXIN REPRESSOR (DTXR) # CATABOLITE GENE ACTIVATOR PROTEIN (CAP) # HIV-1 REVERSE TRANSCRIPTASE (RT) # 5'-EXONUCLEASE (3.1.11.3) # FYN TYROSINE KINASE # PROLIFERATING CELL NUCLEAR ANTIGEN (PCNA) # AVIAN SARCOMA VIRUS (ASV) INTEGRASE # ALPHA-THROMBIN (RESIDUES 37 - 259) # LIVER ALCOHOL DEHYDROGENASE # ENDOGLUCANASE V CELLOBIOSE COMPLEX # FLAVODOXIN # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _entity.id _entity.ndb_description ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Category = entity_keywords # # Enter additional information about the entities in the asymmetric unit such # as whether a protein is a fragment or whether it is a mutant. # # ==> Entity identifier (_entity_keywords.entity_id) # # This is an identifier for each unique molecule in the asymmetric unit. # Each entity is assigned a numerical ID. # # For example: 1 # # ==> Fragment name (_entity_keywords.ndb_fragment) # # Give the name of the fragment if the protein or nucleic acid is a part of a # larger molecule with well established biological function. # # For example: REPLICASE OPERATOR HAIRPIN # # ==> Mutation type (_entity_keywords.ndb_mutation) # # Specify mutation of the protein entity. # # For example: C280S # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _entity_keywords.entity_id _entity_keywords.ndb_fragment _entity_keywords.ndb_mutation ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Category = entity_poly # # For each polymeric entity identified in the entity category, # give the amino acid or nucleic acid sequence using standard one letter # nomenclature. # # Also enter the chain identifiers from your PDB format coordinate file # corresponding to each entity. A single entity may have multiple chain_id's # if there are multiple molecules of the same sequence in the asymmetric unit. # # # The one-letter code sequence derived from your coordinates is displayed # by Pre-Deposition Data Format Check. You may edit this as necessary and # copy the result into the sequence item below. # # ==> Entity identifier (_entity_poly.entity_id) # # This is an identifier for each unique molecule in the asymmetric unit. # Each entity is assigned a numerical ID. # # For example: 1 # # ==> One-letter sequence code (_entity_poly.ndb_seq_one_letter_code) # # The sequence expressed as string of one-letter amino acid or nucleic acid codes. # # Letter should not be separated by commas or spaces. # # The one-letter code sequence derived from your coordinates is displayed # when using the Pre-Deposition Data Format Check at # http://pdb.rutgers.edu/validate/. You may edit this as necessary and # copy the result into the sequence item below. # # For example: # # A for alanine or adenine # B for ambiguous asparagine/aspartic-acid # R for arginine # N for asparagine # D for aspartic-acid # C for cysteine or cystine or cytosine # Q for glutamine # E for glutamic-acid # Z for ambiguous glutamine/glutamic acid # G for glycine or guanine # H for histidine # I for isoleucine # L for leucine # K for lysine # M for methionine # F for phenylalanine # P for proline # S for serine # T for threonine or thymine # W for tryptophan # Y for tyrosine # V for valine # U for uracil # O for water # X for other # # ==> Chain identifiers (_entity_poly.ndb_chain_id) # # The chain_id(s) in your PDB format coordinate file which correspond to this # polymer entity. # # A single entity may have multiple chain_ids if there are multiple molecules # of the same sequence in the asymmetric unit. Separate multiple chain_ids by # commas. # # For example: # # For a single polymer in the asymmetric unit, the chain identifier is A. # For a homodimer in the asymmetric unit, the chain identifiers are A and B. # # ==> Sequence database name (_entity_poly.rcsb_seq_db_name) # # The name of the sequence data base containing a database entry # for this sequence. # # For example: GenBank # # ==> Sequence database code (_entity_poly.rcsb_seq_db_id) # # The identifier for this sequence in the sequence data base. # # For example: P00730 # # ==> Beginning sequence position (_entity_poly.rcsb_seq_align_begin) # # The sequence position in the database sequence at which the # alignment with your sequence begins. # # ==> Ending sequence position (_entity_poly.rcsb_seq_align_end) # # The sequence position in the database sequence at which the # alignment with your sequence ends. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _entity_poly.entity_id _entity_poly.ndb_seq_one_letter_code _entity_poly.ndb_chain_id _entity_poly.rcsb_seq_db_name _entity_poly.rcsb_seq_db_id _entity_poly.rcsb_seq_align_begin _entity_poly.rcsb_seq_align_end ? ? ? ? ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Category = entity_src_nat # # In the table below, give the natural sources of each molecule (entity) in the # asymmetric unit. # # ==> Entity identifier (_entity_src_nat.entity_id) # # This is an identifier for each unique molecule in the asymmetric unit. # Each entity is assigned a numerical ID. # # For example: 1 # # ==> Natural source (_entity_src_nat.common_name) # # Common name of the organism from which the biological polymer was # isolated. # # For example: monkey # # ==> Natural source description (_entity_src_nat.details) # # Give the scientific description of the natural source of each biomolecule. # Use the order: organism, genus, species, organ, tissue, cell, organelle. # # For example: Homo, Sapiens, brain, neuron # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _entity_src_nat.entity_id _entity_src_nat.common_name _entity_src_nat.details ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Category = entity_src_gen # # In the table below describe the entities in the asymmetric unit # that were genetically manipulated. There are two types of information # required: the name of the source of the gene, and the name of the # expression system. Additional information about the vector system # may also be entered. # # ==> Entity identifier (_entity_src_gen.entity_id) # # This is an identifier for each unique molecule in the asymmetric unit. # Each entity is assigned a numerical ID. # # For example: 1 # # ==> Source of gene (_entity_src_gen.gene_src_common_name) # # Common name of the organism from which the gene for the expression product # originates. # # For example: yeast # # ==> Gene source description (_entity_src_gen.gene_src_details) # # Give the scientific names for the natural source of the gene of the expression # product. Use the order: Genus, species, organ, tissue, cell, organelle. # # For example: Homo, sapiens, brain # # ==> Expression system name (_entity_src_gen.host_org_common_name) # # Common name of the expression system. # # For example: bacteria # # ==> Expression system description (_entity_src_gen.rcsb_host_org_details) # # The scientific description of the expression system host. # # For example: Escherichia Coli # # ==> Vector description (_entity_src_gen.rcsb_host_org_vector_details) # # The description of the vector system used to transfer the gene. # # For example: Plasmid PET3 # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _entity_src_gen.entity_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_details _entity_src_gen.host_org_common_name _entity_src_gen.rcsb_host_org_details _entity_src_gen.rcsb_host_org_vector_details ? ? ? ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_entity_src_syn # # In the table below enter information about each chemically # synthesized molecule (entity) in the asymmetric unit. # # ==> _rcsb_entity_src_syn.entity_id # # This data item is a pointer to _entity.id in the ENTITY category. # # ==> Synthetic source description (_rcsb_entity_src_syn.details) # # A description of special aspects of the source for the # synthetic entity. # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_entity_src_syn.entity_id _rcsb_entity_src_syn.details ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Structure Features # #***************************************************************************** # # # Category = struct_keywords # # Give a list of keywords that describe important features of the deposited # structure. The keywords entered here should provide information about # special structural features such as beta-alpha-barrels, or helix-turn-helix. # # ==> Keywords (_struct_keywords.text) # # Keywords describing this structure. # # For example: BETA BARREL, PROTEIN-DNA COMPLEX, DOUBLE HELIX # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _struct_keywords.text ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_nmr_ensemble # # Enter the information that describes the ensemble of deposited structures. # If only an average structure has been deposited skip this section. # # ==> _rcsb_nmr_ensemble.conformers_calculated_total_number # # Enter the total number of conformer (models) that were calculated. # # For example: 40 # # ==> _rcsb_nmr_ensemble.conformers_submitted_total_number # # Enter the number of conformer (models) that are submitted for the ensemble. # # For example: 20 # # ==> _rcsb_nmr_ensemble.conformer_selection_criteria # # By including the appropriate choice(s), describe how the submitted # conformer (models) were selected. # # For example: all calculated structures submitted # back calculated data agree with experimentalNOSEY spectrum # structures with acceptable covalent geometry # structures with favorable non-bond energy # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _rcsb_nmr_ensemble.conformers_calculated_total_number ? _rcsb_nmr_ensemble.conformers_submitted_total_number ? _rcsb_nmr_ensemble.conformer_selection_criteria ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_nmr_representative # # An average structure is often calculated in addition to the ensemble, or one # of the ensemble is selected as a representative structure. This section # describes selection of the representative structure. # # ==> _rcsb_nmr_representative.conformer_id # # If a member of the ensemble has been selected as a representative # structure, identify it by its model number. # # For example: 15 # # ==> _rcsb_nmr_representative.selection_criteria # # By selecting the appropriate choice(s), describe the criteria used to # select this structure as a representative structure, or if an average # structure has been calculated describe how this was done. # # For example: closest to the average # fewest violations # lowest energy # minimized average structure #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _rcsb_nmr_representative.conformer_id ? _rcsb_nmr_representative.selection_criteria ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Sample Preparation # #***************************************************************************** # # # Category = rcsb_nmr_sample_details # # Enter a complete description of each NMR sample, including the solvent system # used. # # ==> _rcsb_nmr_sample_details.solution_id # # Enter the name (number) of the sample. # # For example: 1 # # ==> _rcsb_nmr_sample_details.contents # # Enter a complete description of each NMR sample. Include the concentration # and concentration units for each component (include buffers, etc.). For each # component describe the isotopic composition, including the % labeling level, # if known. # # For example: # 1. Uniform (random) labeling with 15N: U-15N # 2. Uniform (random) labeling with 13C, 15N at known labeling # levels: U-95% 13C;U-98% 15N # 3. Residue selective labeling: U-95% 15N-Thymine # 4. Site specific labeling: 95% 13C-Ala18, # 5. Natural abundance labeling in an otherwise uniformly labled # biomolecule is designated by NA: U-13C; NA-K,H # # ==> _rcsb_nmr_sample_details.solvent_system # # Enter the solvent system used for this sample. # # For example: 90% H2O, 10% D2O # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_nmr_sample_details.solution_id _rcsb_nmr_sample_details.contents _rcsb_nmr_sample_details.solvent_system ? ? ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_nmr_exptl_sample_conditions # # Enter experimental conditions used to for each sample. Each set of conditions # is identified by a numerical code. # # ==> _rcsb_nmr_exptl_sample_conditions.conditions_id # # Enter the condition number as defined above. # # For example: 1 # # ==> _rcsb_nmr_exptl_sample_conditions.temperature # # Enter the temperature (in Kelvin) at which NMR data were # collected. # # For example: 298 # # ==> _rcsb_nmr_exptl_sample_conditions.pressure # # Enter the pressure at which NMR data were collected. # # For example: ambient # # ==> _rcsb_nmr_exptl_sample_conditions.pH # # Enter the pH at which the NMR data were collected. # # For example: 3.1 # # ==> _rcsb_nmr_exptl_sample_conditions.ionic_strength # # Enter the ionic strength at which the NMR data were collected -in lieu of # this enter the concentration and identity of the salt in the sample. #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_nmr_exptl_sample_conditions.conditions_id _rcsb_nmr_exptl_sample_conditions.temperature _rcsb_nmr_exptl_sample_conditions.pressure _rcsb_nmr_exptl_sample_conditions.pH _rcsb_nmr_exptl_sample_conditions.ionic_strength ? ? ? ? ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # #***************************************************************************** # # Data Collection # #***************************************************************************** # # # Category = rcsb_nmr_spectrometer # # Enter the details about each spectrometer used to collect data for this # deposition. # # ==> _rcsb_nmr_spectrometer.spectrometer_id # # Assign a numerical ID to each instrument. # # For example: 1 # # ==> _rcsb_nmr_spectrometer.manufacturer # # Enter the name of the manufacturer of the spectrometer. # # For example: Bruker # # ==> _rcsb_nmr_spectrometer.model # # Enter the model of the NMR. # # For example: AMX # # ==> _rcsb_nmr_spectrometer.field_strength # # Select the field strength for protons in MHz. # # For example: 500 # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_nmr_spectrometer.spectrometer_id _rcsb_nmr_spectrometer.manufacturer _rcsb_nmr_spectrometer.model _rcsb_nmr_spectrometer.field_strength ? ? ? ? #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_nmr_exptl # # In this section, enter information on those experiments that were used to # generate constraint data. For each of these NMR experiments, enter the sample # conditions and experiment type. The sample conditions are identified by a # numerical code which is defined sample preparation section. # # ==> _rcsb_nmr_exptl.experiment_id # # Enter a numerical ID for each experiment. # # For example: 1 # # ==> _rcsb_nmr_exptl.solution_id # # Enter the solution_id from the Sample Details to identify the sample # that these conditions refer to. # # For example: 1 # # ==> _rcsb_nmr_exptl.conditions_id # # Enter number to identify the set of sample conditions. # # For example: 1 # # ==> _rcsb_nmr_exptl.type # # Enter the type of NMR experiment. # # For example: 3D_15N-separated_NOESY # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_nmr_exptl.experiment_id _rcsb_nmr_exptl.solution_id _rcsb_nmr_exptl.conditions_id _rcsb_nmr_exptl.type ? ? ? ? #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # Category = rcsb_nmr_details # # Give any experimental details of the NMR study that have not been described # elsewhere in this deposition. # # ==> _rcsb_nmr_details.text # # Enter any additional details describing the NMR experiment. # # For example: This structure was determined using standard 2D homonuclear # techniques. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _rcsb_nmr_details.text ? #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Refinement # #***************************************************************************** # # Category = rcsb_nmr_refine # # Describe the method and details of the refinement of the deposited structure. # # ==> _rcsb_nmr_refine.method # # The method used to determine the structure. # # For example: distance geometry # simulated annealing # molecular dynamics # matrix relaxation # torsion angle dynamics # # ==> _rcsb_nmr_refine.details # # Additional details about the NMR refinement. # # For example: The structures are based on a total of 3344 restraints, 3167 are # NOE-derived distance constraints, 68 dihedral angle restraints,109 distance # restraints from hydrogen bonds. # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Replace the question marks in the template below with your data. # # _rcsb_nmr_refine.method ? _rcsb_nmr_refine.details ? # # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Software # #***************************************************************************** # # # Category = rcsb_nmr_software # # Describe the software that was used for data collection, data processing, data # analysis, structure calculations and refinement. The description should include # the name of the software, the author of the software and the version used. # # ==> _rcsb_nmr_software.name # # Enter the name of the software used for each task. # # For example: XWINNMR # # ==> _rcsb_nmr_software.version # # Enter the version of the software. # # For example: 2.1 # # ==> _rcsb_nmr_software.classification # # The enter the purpose of the software. # # For example: processing # # ==> _rcsb_nmr_software.authors # # Enter the name of the authors of the software used in this # procedure. # # For example: Brunger #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # The question marks in the template below are placeholders for one row # of data in this category. Replace the question marks with your data and # add as many rows as required. # # loop_ _rcsb_nmr_software.name _rcsb_nmr_software.version _rcsb_nmr_software.classification _rcsb_nmr_software.authors ? ? ? ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # #***************************************************************************** # # Coordinates # #***************************************************************************** # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # # Please enter your coordinate data here. # ? # #~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ # # After this form is completed, please send it to deposit@rcsb.rutgers.edu or # ftp the file to pdb.rutgers.edu/private and send a message notifying the # PDB that your structure has been submitted to deposit@rcsb.rutgers.edu. # #END OF FILE