| THE STRUCTURES WERE CALCULATED USING THE SIMULATED
ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT.
229, 129 - 136 USING THE PROGRAM XPLOR 3.1 (BRUNGER)
MODIFIED TO INCORPORATE COUPLING CONSTANT (GARRETT ET AL.
(1984) J. MAGN RESON. SERIES B 104, 99 - 103), CARBON
CHEMICAL SHIFT (KUSZEWSKI ET AL. (1995) J. MAGN. RESON.
SERIES B 106, 92 - 96) AND 1H CHEMICAL SHIFT (KUSZEWSKI ET
AL., 1995 J. MAGN RESON. SERIES B IN PRESS) RESTRAINTS.
THE 3D STRUCTURE OF HIV-1 INTEGRASE SOLVED BY
MULTI-DIMENSIONAL HETERONUCLEAR-EDITED AND -FILTERED NMR
IS BASED ON 2386 EXPERIMENTAL RESTRAINTS (FOR THE DIMER):
(A) INTRASUBUNIT: 332 SEQUENTIAL (|I-J|=1), 202 MEDIUM
RANGE (1 < |I-J| >=5) AND 530 LONG RANGE (|I-J| >5)
INTERRESIDUES 318 INTRARESIDUE APPROXIMATE INTERPROTON
DISTANCE RESTRAINTS; 74 DISTANCE RESTRAINTS FOR 37
HYDROGEN BONDS; 192 TORSION ANGLE (98 PHI, 20 PSI, 50 CHI1
AND 24 CHI2) RESTRAINTS; 78 THREE-BOND HN-HA COUPLING
CONSTANT RESTRAINTS; 194 (100 CALPHA AND 94 CBETA) 13C
SHIFT RESTRAINTS; AND 392 1H CHEMICAL SHIFT RESTRAINTS
(102 CAH, 52 METHYL AND 238 OTHERS). (B) 44 INTERSUBUNIT
INTERPROTON DISTANCE RESTRAINTS (C) 30 AMBIGUOUS
INTERPROTON DISTANCE RESTRAINTS THAT CAN ARISE FROM INTRA
AND/OR INTERSUBUNIT INTERACTIONS.
THE STRUCTURE IN THIS ENTRY IS THE RESTRAINED REGULARIZED
MEAN STRUCTURE AND THE LAST COLUMN REPRESENTS THE RMS OF
THE 40 INDIVIDUAL SIMULATED ANNEALING STRUCTURES FOUND IN
PDB ENTRY 1IHW ABOUT THE MEAN COORDINATE POSITIONS. THE
LAST COLUMN IN THE INDIVIDUAL SA STRUCTURES HAS NO MEANING. | X-PLOR |
