NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	in_recoord	stage	program	type
	6175	1il6	cing	recoord	1-original	MR format	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.

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