1HLX

P1 HELIX NUCLEIC ACIDS (DNA/RNA) RIBONUCLEIC ACID


SOLUTION NMR
NMR Refinement
MethodDetailsSoftware
NUMBER OF ATOMS USED IN REFINEMENT. NUMBER OF PROTEIN ATOMS 0 NUMBER OF NUCLEIC ACID ATOMS 637 NUMBER OF HETEROGEN ATOMS 0 NUMBER OF SOLVENT ATOMS 0 X-PLOR STANDARD BOND LENGTHS AND ANGLES. ANGLES IN THE SUGAR RING WERE MODIFIED ACCORDING TO THE VALUES FOUND IN "PRINCIPLE OF NUCLEIC ACID STRUCTURE" BY SAENGER. STARTING WITH 30 STRUCTURES WITH RANDOMIZED BACKBONE TORSION ANGLES, 20 STRUCTURES WERE FOUND TO HAVE CONVERGED AFTER A PERIOD OF SIMULATED ANNEALING WITH ONLY NOE-DERIVED (581) AND H-BOND CONSTRAINTS (20) FOLLOWED BY A PERIOD OF REFINEMENT WHERE 100 DIHEDRAL CONSTRAINTS DERIVED FROM J COUPLING ANALYSIS AND PHOSPHORUS CHEMICAL SHIFT VALUE WERE ADDED. NO DIHEDRAL ANGLE VIOLATIONS AND 0-2 NOE VIOLATIONS BETWEEN 0.1 - 0.3 ANGSTROMS WERE FOUND IN EACH OF THE 20 CONVERGED STRUCTURES.X-PLOR
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number30
Conformers Submitted Total Number20
Additional NMR Experimental Information
DetailsTHE RNA SAMPLE WAS OBTAINED BY IN VITRO TRANSCRIPTION USING THE T7 RNA POLYMERASE AND A DOUBLE STRANDED DNA TEMPLATE. THE RNA WAS THEN PURIFIED BY GEL ELECTROPHORESIS.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLOR3.1BRUNGER