NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type |
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33612 |
1il6   |
cing | recoord | 2-parsed | STAR | comment |
data_1il6_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1il6
_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_1il6 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1il6
_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 1il6 "Master copy" parsed_1il6
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1il6
_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 1il6.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1il6 1
1 1il6.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1il6 1
1 1il6.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 0 parsed_1il6 1
1 1il6.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1il6 1
1 1il6.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1il6 1
1 1il6.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1il6 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_1il6
_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 CYTOKINE 31-JAN-97 1IL6
*TITLE HUMAN INTERLEUKIN-6, NMR, MINIMIZED AVERAGE STRUCTURE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: INTERLEUKIN-6;
*COMPND 3 CHAIN: NULL
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
*SOURCE 3 ORGANISM_COMMON: HUMAN
*KEYWDS CYTOKINE, GLYCOPROTEIN, GROWTH FACTOR
*EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR G.Y.XU,H.A.YU,J.HONG,M.STAHL,T.MCDONAGH,L.E.KAY,D.A.CUMMING
*REVDAT 1 04-FEB-98 1IL6 0
REMARK Experimental NMR restraints used for the three-dimensional structure
REMARK determination of recombinant human interleukin-6
REMARK
REMARK References
REMARK
REMARK 1. G.Y. Xu, H.A. Yu, J. Hong, M. Stahl, T. McDonagh, L.E. Kay, and
REMARK D.A. Cumming (1997) Solution structure of recombinant human
REMARK interleukin-6. J. Mol. Biol. (in press)
REMARK
REMARK 2. G.Y. Xu, J. Hong, M. Stahl, T. McDonagh, L.E. Kay, J. Seehra and
REMARK D.A. Cumming (1996) Complete 1H, 15N and 13C assignments and
REMARK topology of recombinant human interleukin-6. J. Biomol. NMR 8,
REMARK 123-135.
REMARK
REMARK Details of the structure determination and all structural
REMARK statistics are given in ref. 1 (i.e. agreement with experimental
REMARK restraints, deviations from ideality for bond lengths, angles,
REMARK planes and chirality, non-bonded contacts, atomic rms differences
REMARK between the calculated structures).
REMARK
REMARK The structures are based on 2966 interproton distance restraints
REMARK derived from NOE measurements; 138 hydrogen-bonding distance
REMARK restraints for 69 hydrogen-bonds identified on the basis of the
REMARK NOE and amide proton exchange data, as well as the initial structure
REMARK calculations; and 83 phi backbone torsion angle
REMARK restraints derived from oupling constants, NOE data, and 13C
REMARK secondary chemical shifts.
REMARK
REMARK The method used to determine the structures is the hybrid metric
REMARK matrix distance geometry-dynamical simulated annealing method
REMARK [Nilges, M., Clore, G.M. & Gronenborn, A.M. FEBS Lett. 229,
REMARK 317-324 (1988)].
REMARK
REMARK The NOE restraints are given in (A) and the torsion angle restraints
REMARK in (B).
REMARK
A. NOE interproton distance restraints
The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]
The NOEs are classified into three distance ranges corresponding to
strong, medium and weak NOEs. These are 1.8-2.7 A, 1.8-3.3 A and 1.8-5.0 A,
respectively. Appropriate corrections to the upper limits for distances
involving methyl, methylene and Tyr and Phe aromatic ring protons, to account
for centre averaging, are carried out as described by Wuthrich et al.
[J. Mol. Biol. 169, 949-961 (1983)]. In addition, an extra 0.5 A is added
to the upper limits of distances involving methyl protons [Clore et al.
(1983) Biochemistry 26, 8012-8023; Wagner et al. (1987)
J. Mol. Biol. 196, 611-640].
The atom notation follows standard PDB format. The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the
two protons. In these cases, the distances are calculated as centre
averages.
Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.
;
save_
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