Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
|
|
37422 | 1pjf RC | 5877 | cing | 2-parsed | STAR | comment |
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_2
_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 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_