2DA8 | pdb_00002da8

SOLUTION STRUCTURE OF A COMPLEX BETWEEN (N-MECYS3,N-MECYS7)TANDEM AND (D(GATATC))2


SOLUTION NMR
NMR Refinement
MethodDetailsSoftware
ENERGY MINIMIZATION, RESTRAINED MOLECULAR DYNAMICS, NOE BASED RELAXATION REFINEMENTEIGHT STRUCTURES WERE GENERATED BY DISTANCE GEOMETRY. TWO DIMENSIONAL DERIVED NOE AND DIHEDRAL BOND ANGLE CONSTRAINTS WERE USED THROUGHOUT ALL STAGES OF THE STRUCTURE CALCULATIONS. AVERAGE R VALUE FOR 8 STRUCTURES 0.21X-PLOR
NMR Ensemble Information
Conformer Selection Criteriaall calculated structures submitted
Conformers Calculated Total Number8
Conformers Submitted Total Number8
Additional NMR Experimental Information
DetailsFOR DISTANCE GEOMETRY, FULL STRUCTURE EMBEDS WERE DONE USING THE PROGRAM DSPACE (HARE RESEARCH, INC.) AND SUBSTRUCTURE EMBEDS WERE DONE USING X-PLOR (A. T. BRUNGER, YALE UNIVERSITY). ALL REFINEMENT STEPS WERE DONE USING X-PLOR.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLORBRUNGER
2structure solutionDSPACE