NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	type
	12818	1tns	cing	1-original	1	comment

REMARK  Experimental Restraints for the High resolution solution NMR 
REMARK  structure of the DNA-binding Domain of Mu Transposase
REMARK
REMARK   Authors: G.M. Clore, Robert T Clubb, J.G. Omichinski and 
REMARK            A.M. Gronenborn
REMARK            Laboratory of Chemical Physics, Bldg 5, Rm 132
REMARK            NIDDK, National Institutes of Health
REMARK            Bethesda, MD 20892
REMARK  Tel: (301) 496 0782; FAX (301) 496 0825; 
REMARK  e-mail: clore@vger.niddk.nih.gov
REMARK   References:
REMARK  1. R.T. Clubb, J.G. Omichinski, H. Savilahti, K. Mizuuchi, 
REMARK     A.M. Gronenborn and G.M. Clore (1994) A novel class of
REMARK     winged helix-turn-helix protein: the DNA_binding domain of
REMARK     Mu transposase. Structure 2, No 11 in press
REMARK
REMARK
REMARK   The 3D solution structure of the DNA binding domain of Mu Transposase
REMARK   (MuA76, residues 1-76) was solved by multidimensional
REMARK   heteronuclear-edited NMR experiments and is based on
REMARK   1320 experimental restraints comprising the following:
REMARK   (a) 1192 approximate interproton distance restraints (308
REMARK   sequential, 266 short range 1 , |i-j| <=5, 323 long range
REMARK   |i-j|>5, and 295 intraresidue
REMARK   (b) 18 distance restraints for 9 backbone hydrogen bonds
REMARK   
REMARK
REMARK    The NOE restraints are given in (A), the torsion angle restraints
REMARK    in (B), the coupling constant restraints in (C)
REMARK    and the table of proton chemical shift assignments in (D)
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 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.

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