++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ REMINDER AND GUIDELINES FOR USING THIS FILE (for NMR) 1. The input values/texts must be in ASCII characters and they must be placed after the equal sign (=) inside of the brackets. 2. The input values/texts CAN NOT contain the three characters (", < , >). Blank spaces or carriage returns within <..> are ignored by the program. 3. NEVER change the data item names (the first column) inside of the brackets. NEVER remove the equal sign (=) after the data item in the brackets. 4. If more groups are needed, same number of data items should be added. 5. The items marked by '!' are mandatory. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + START INPUT DATA BELOW + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ================CATEGORY 1: Contact Authors============================= Enter information about the contact authors. Note: PI information must be given. 1. Information about the Principal investigator (PI). !(must be given 1) !(Dr./Prof./Mr./Mrs./Ms.) !(e.g. John) !(e.g. Rodgers) !Fixed !(or commercial, government, other) !(e.g. name@host.domain.country) !(e.g. 610 Taylor road) !(e.g. Piscataway) !(e.g. New Jersey) !(e.g. 08864) !(e.g. United States, United Kindom, . ) !(e.g. 01(617) 555-1213 ) 2. Information about other contact authors (responsible scientist, investigator) (e.g. 2,3 ..) ...(add more if needed)... ================CATEGORY 2: Structure Genomics========================= If it is the structure genomics project, give the information (e.g. PSI, Protein Structure Initiative) (e.g. Berkeley Structural Genomics Center) ================CATEGORY 3: Release Status============================== Enter Release Status for Coordinates, Constraints, Sequence Status should be chosen from one of the following: (RELEASE NOW, HOLD FOR PUBLICATION, HOLD FOR 8 WEEKS, HOLD FOR 6 MONTHS, HOLD FOR 1 YEAR) !(e.g. release now) ================CATEGORY 4: Title======================================= Enter the title for the structure !(e.g. Crystal Structure Analysis of the B-DNA) ================CATEGORY 5: Authors of Structure============================ Enter authors of the deposited structures (at least one author) !(e.g. Surname, F.M.) ...add more if needed... ================CATEGORY 6: Citation Authors============================ Enter author names for the publications associated with this deposition. The primary citation is the article in which the deposited coordinates were first reported. Other related citations may also be provided. 1. For the primary citation !(e.g. Surname, F.M.) ...add more if needed... 2. For other related citations (if applicable) (e.g. 1, 2 ..) ...add more if needed... ...(add more other citations if needed)... ================CATEGORY 7: Citation Article============================ Enter citation article (journal, title, year, volume, page) If the citation has not yet been published, use 'To be published' for the category 'journal_abbrev' and leave pages, year, volume blank. 1. For primary citation (e.g. To be published) 2. For other related citation (if applicable) (e.g. 1, 2, 3 ...) ...(add more citations if needed)... ================CATEGORY 8: Molecule Names============================== Enter the names of the molecules (entities) that are in the asymmetric unit NOTE: The number of molecular names must be the same as unique sequences ! The name of molecule should be obtained from the appropriate sequence database reference, if available. Otherwise the gene name or other common name of the entity may be used. e.g. HIV-1 integrase for protein RNA Hammerhead Ribozyme for RNA !(for entity 1) (entity 2) ...(add more if needed)... ================CATEGORY 9: Molecule Details============================ Enter additional information about each entity, if known. (optional) Additional information would include details such as fragment name (if applicable), mutation, and E.C.number. 1. For entity 1 (e.g. 1 ) (e.g. ligand binding domain, hairpin) (e.g. C280S) (if known: e.g. 2.7.7.7) 2. For entity 2 (e.g. 2 ) ...(add more if needed)... ================CATEGORY 10: Genetically Manipulated Source============= Enter data in the genetically manipulated source category If the biomolecule has been genetically manipulated, describe its source and expression system here. 1. For entity 1 !(e.g. 1 ) !(e.g. Homo sapiens) (e.g. RPOD, ALKA...) (e.g. BH10 ISOLATE, K-12...) (e.g. 562 ...) (e.g. Escherichia coli) (e.g. BL21(DE3)) (e.g. plasmid) (e.g. pET26) (any other relevant information) ...(add more if needed)... ================CATEGORY 11: Natural Source (optional) =================== Enter data in the natural source category (if applicable) If the biomolecule was derived from a natural source, describe it here. 1. For entity 1 (e.g. 1, 2..) (e.g. Homo sapiens) (e.g. DH5a , BMH 71-18) (e.g. organ, tissue, cell ..) ...(add more if needed)... ================CATEGORY 12: Synthetic Source (optional)================== If the biomolecule has not been genetically manipulated or synthesized, describe its source here. 1. For entity 1 (e.g. 1,2. ) (if known) 2. For entity 2 ...(add more if needed)... ================CATEGORY 13: Keywords=================================== Enter a list of keywords that describe important features of the deposited structure. For example, beta barrel, protein-DNA complex, double helix, hydrolase, structural genomics etc. !(e.g. beta barrel) ================CATEGORY 14: Ensemble=================================== Enter data in category ensemble Skip this section if only one average structure is to be deposited. (e.g. 200) (e.g. 20) (e.g. 20 structures for lowest energy) ================CATEGORY 15: Representative Conformers================== Enter data in category representative conformers Normally, only one of the ensemble is selected as a representative structure. (e.g. 1,2..) (e.g.lowest energy, fewest violations) Additional information can be added by duplicating section 2 and increasing the ID number. ================CATEGORY 16: Sample Details============================= Enter a description of each NMR sample, including the solvent system used. 1. for sample 1. (e.g. 1, 2.. ) (e.g. 50mM phosphate buffer NA; 90% H2O, 10% D2O) (e.g. 90% H2O, 10% D2O ) 2. for sample 2. Additional information can be added by duplicating section 2 and increasing the ID number. ================CATEGORY 17: Sample Conditions========================== Enter experimental conditions used for each sample. Each set of conditions is identified by a numerical code. 1. for sample 1. (e.g. 1, 2..) (e.g. 298) (in Kelvin) (e.g. ambient, 1atm) (e.g. 7.2) (e.g. 100MM KCL) 2. for sample 2. Additional information can be added by duplicating section 2 and increasing the ID number. ================CATEGORY 18: Spectrometer=============================== Enter the details about each spectrometer used to collect data. 1. for experiment 1: (e.g. 1, 2..) (e.g. Bruker ..) (e.g. DRX) (e.g. 500, 700) 2. for experiment 2: Additional information can be added by duplicating section 2 and increasing the ID number. ================CATEGORY 19: Experiment Type============================ Enter information for those experiments that were used to generate constraint data. For each NMR experiment, indicate which sample and which sample conditions were used for the experiment. 1. for experiment type 1: (e.g. 1, 2..) (same ID as solution_id_1 in CATEGORY 17) (same ID as conditions_id_1 in CATEGORY 18) (e.g. 3D_15N-separated_NOESY) 2. for experiment type 2: (e.g. 1, 2..) (same ID as solution_id_1 in CATEGORY 17) (same ID as conditions_id_1 in CATEGORY 18) Additional information can be added by duplicating section 2 and increasing the ID number. ================CATEGORY 20: Method and Details========================= Enter the method and details of the refinement for the deposited structure. (e.g. simulated annealing) (enter details about the NMR refinement) =====================================END==================================