NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type |
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33565 |
1ihv   |
cing | 2-parsed | STAR | comment |
data_1ihv_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1ihv
_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_1ihv 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1ihv
_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 1ihv "Master copy" parsed_1ihv
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1ihv
_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 1ihv.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_1ihv 1
1 1ihv.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_1ihv 1
1 1ihv.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 8 distance NOE ambi 0 parsed_1ihv 1
1 1ihv.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . n/a 11 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 12 "coupling constant" "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . n/a 13 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . XPLOR/CNS 14 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . n/a 15 comment "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . PIPP 16 "chemical shift" "Not applicable" "Not applicable" 0 parsed_1ihv 1
1 1ihv.mr . . "MR format" 17 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ihv 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_1ihv
_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
;
REMARK Solution structure of the DNA binding domain of HIV-1 integrase
REMARK
REMARK Authors: G.M. Clore, P.J. Lodi, J. A. Ernst, and A.M. Gronenborn
REMARK Laboratory of Chemical Physics, Bldg 5, Rm 132
REMARK NIDDK, National Institutes of Health
REMARK Bethesda, MD 20892-0520
REMARK Tel: (301) 496 0782; FAX (301) 496 0825;
REMARK e-mail: clore@vger.niddk.nih.gov
REMARK
REMARK References:
REMARK P.J. Lodi, J.R. Ernst, J. Kuszewski, A. Engelman, A.N. Hickman,
REMARK R. Craigie, G.M. Clore & A.M. Gronenborn (1995) Solution structure
REMARK of the DNA binding domain of HIV-1 integrase. Biochemistry submitted
REMARK
REMARK
REMARK The 3D structure of the human SRY-DNA complex
REMARK solved by multid-dimensional heteronuclear-edited and -filtered
REMARK NMR is based on 2386 experimental restraints (for the dimer):
REMARK (a) intrasubunit: 332 sequential (|i-j|=1), 202 medium
REMARK range (1 < |i-j| >=5) and 530 long range (|i-j| >5) interresidues and
REMARK 318 intraresidue approximate interproton distance restraints; 74
REMARK distance restraints for 37 hydrogen bonds; 192 torsion angle
REMARK (98 phi, 20 psi, 50 chi1 and 24 chi2) restraints; 78 three-bond
REMARK HN-Ha coupling constant restraints; 194 (100 Calpha and 94 Cbeta)
REMARK 13C shift restraints; and 392 1H chemical shift restraints (102 CaH,
REMARK 52 methyl and 238 others).
REMARK (b) 44 intersubunit interproton distance restraints
REMARK (c) 30 ambiguous interproton distance restraints that can arise
REMARK from intra and/or intersubunit interactions.
REMARK
REMARK The structures were calculated using the simulated annealing
REMARK protocol of Nilges et al. (1988) FEBS Lett. 229, 129-136
REMARK using the program XPLOR 3.1 (Brunger) modified to incorporate
REMARK coupling constant (Garrett et al. (1984) J. Magn Reson. Series B
REMARK 104, 99-103), carbon chemical shift (Kuszewski et al. (1995)
REMARK J. Magn. Reson. Series B 106, 92-96) and 1H chemical shift
REMARK (Kuszweski et al., 1995 J. Magn Reson. Series B in press) restraints
REMARK
REMARK The structures have been provided in sry_complex.pdb
REMARK
REMARK The NOE restraints are given in (A), the torsion angle restraints
REMARK in (B), the coupling constant restraints in (C), the carbon
REMARK chemical shift restraints in (D); the 1H chemical shift
REMARK restraints in (E), and the complete set of 1H, 15N and
REMARK 13C assignments in (F)
REMARK
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, weak and very weak NOEs. These are 1.8-2.7 A, 1.8-3.3 A and
1.8-5.0 A, 1.8-6.0, respectively. (1.8-2.9 and 1.8-3.5 for distances
involving NH protons).
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 sum
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.
B. Torsion angle restraints
The torsion angle restraints are derived from coupling constant and NOE data
using the conformational grid search program STEREOSEARCH [Nilges, M.,
Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822].
They are represented by a square well potential
[Clore et al. (1986) EMBO J. 5, 2729-2735]. The upper and lower limits are
given by i+j and i-j respectively, where the numbers are entered in the order
x,i,j,m. x is the force constant and m the exponent used to compute the
torsion angle restraints target function.
C. Three-bond HN-HA coupling constant restraints.
The value of the coupling constant is given by the first number, and the
second number has no meaning.
D. Ca and Cb carbon chemical shift restraints: the Ca shift is given
by the first number and the Cb one by the second.
A. NOEs
(a) intrasubunit
;
save_
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