NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype
37423 1pjf 5877 cing 2-parsed STAR entry full


data_1pjf_MR_file_constraints


save_Conversion_project
    _Study_list.Sf_category  study_list 
    _Study_list.Entry_ID     parsed_1pjf 
    _Study_list.ID           1 

    loop_
        _Study.ID 
        _Study.Name 
        _Study.Type 
        _Study.Details 
        _Study.Entry_ID 
        _Study.Study_list_ID 

        1   "Conversion project"    NMR   .   parsed_1pjf   1   
    stop_

save_


save_entry_information
    _Entry.Sf_category                  entry_information 
    _Entry.ID                           parsed_1pjf 
    _Entry.Title                       "Original constraint list(s)" 
    _Entry.Version_type                 original 
    _Entry.Submission_date              . 
    _Entry.Accession_date               . 
    _Entry.Last_release_date            . 
    _Entry.Original_release_date        . 
    _Entry.Origination                  . 
    _Entry.NMR_STAR_version             3.1 
    _Entry.Original_NMR_STAR_version    . 
    _Entry.Experimental_method          NMR 
    _Entry.Experimental_method_subtype  . 

    loop_
        _Related_entries.Database_name 
        _Related_entries.Database_accession_code 
        _Related_entries.Relationship 
        _Related_entries.Entry_ID 

        PDB   1pjf   "Master copy"    parsed_1pjf   
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_category  constraint_statistics 
    _Constraint_stat_list.Entry_ID     parsed_1pjf 
    _Constraint_stat_list.ID           1 

    loop_
        _Constraint_file.ID 
        _Constraint_file.Constraint_filename 
        _Constraint_file.Software_ID 
        _Constraint_file.Software_label 
        _Constraint_file.Software_name 
        _Constraint_file.Block_ID 
        _Constraint_file.Constraint_type 
        _Constraint_file.Constraint_subtype 
        _Constraint_file.Constraint_subsubtype 
        _Constraint_file.Constraint_number 
        _Constraint_file.Entry_ID 
        _Constraint_file.Constraint_stat_list_ID 

        1   1pjf.mr   .   .   "MR format"    1    comment                  "Not applicable"    "Not applicable"    0   parsed_1pjf   1   
        1   1pjf.mr   .   .    n/a           2    comment                  "Not applicable"    "Not applicable"    0   parsed_1pjf   1   
        1   1pjf.mr   .   .    unknown       3    unknown                  "Not applicable"    "Not applicable"    0   parsed_1pjf   1   
        1   1pjf.mr   .   .   "MR format"    4   "nomenclature mapping"    "Not applicable"    "Not applicable"    0   parsed_1pjf   1   
    stop_

save_


save_MR_file_comment_1
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_1pjf 
    _Org_constr_file_comment.ID                  1 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            1 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
*HEADER    VIRUS/VIRAL PROTEIN                     02-JUN-03   1PJF              
*TITLE     SOLID STATE NMR STRUCTURE OF THE PF1 MAJOR COAT PROTEIN IN            
*TITLE    2 MAGNETICALLY ALIGNED BACTERIOPHAGE                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: COAT PROTEIN B;                                            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: MAJOR COAT PROTEIN                                          
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE PF1;                              
*SOURCE   3 ORGANISM_COMMON: VIRUS;                                              
*SOURCE   4 OTHER_DETAILS: PSEUDOMONAS AERUGINOSA (ATCC #25102) WAS              
*SOURCE   5 THE HOST BACTERIA.                                                   
*KEYWDS    VIRUS/VIRAL PROTEIN                                                   
*EXPDTA    NMR, 27 STRUCTURES                                                    
*AUTHOR    D.S.THIRIOT, A.A.NEVZOROV, L.ZAGYANSKIY, C.H.WU, S.J.OPELLA           
*REVDAT   1   10-AUG-04 1PJF    0                                                
;

save_


save_MR_file_comment_2
    _Org_constr_file_comment.Sf_category         org_constr_file_comment 
    _Org_constr_file_comment.Entry_ID            parsed_1pjf 
    _Org_constr_file_comment.ID                  2 
    _Org_constr_file_comment.Constraint_file_ID  1 
    _Org_constr_file_comment.Block_ID            2 
    _Org_constr_file_comment.Details            "Generated by Wattos" 
    _Org_constr_file_comment.Comment            
;
Thiriot, D.S. and Opella, S.J. et al.
Summary of constraints used in the calculation of structure 1PJF.pdb

For 200 structures calculated:
Backbone mean RMSD of family to average structure = 1.056 angstroms

For the best 25 structures as assessed by statistical ramachandran potential from pdb structures:
Backbone mean RMSD of family to average structure = 0.876 angstroms

The monomer structure in 1PJF was selected from the 25 best as the family member with the structure nearest to the average structure.
In 1PJF, this is model 1, without sidechains, and is the only backbone conformer represented.  All other models are rotations
and translations of model 1 to construct a virion model.

Structure calculation used the following values.

15N chemical shift tensor: 	sigma11  64 +/- 7 ppm
(all except glycine)		sigma22  77 +/- 7 ppm
				sigma33 222 +/- 7 ppm
						
15N chemical shift tensor:	sigma11  41 +/- 7 ppm
(glycine)			sigma22  64 +/- 7 ppm
				sigma33 215 +/- 7 ppm

Chemical shift referencing was to external solid powdered 15N ammonium sulfate, defined as 26.8 ppm

Bond angles (degrees):		gamma  18.5 (angle between the N-H bond and sigma33 axis of 15N chemical shift tensor)		
				HNCa  118.2
				NCoCa 115.6
				HNCo  119.5
				NCaCo 110.5
				CaCoO 121.1
				NCoO  123.2

Bond lengths (angstroms):	CaCo  1.52
				CoN   1.33
				NCa   1.46
				NH    1.07
				CoO   1.23   
;

save_





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