| simulated annealing | 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) RESTRAINTS AND A CONFORMATIONAL
DATABASE POTENTIAL (KUSZEWSKI ET AL. (1996) PROTEIN SCI 5,
1067 - 1080 AND (1997) J. MAGN. RESON. 125, 171-177)
THE 3D STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1
INTEGRASE WAS SOLVED BY
MULTI-DIMENSIONAL HETERONUCLEAR-EDITED AND -FILTERED NMR
IS BASED ON 640 EXPERIMENTAL RESTRAINTS (PER MONOMER):
(A) INTRASUBUNIT: 156 SEQUENTIAL (|I-J|=1), 137 MEDIUM
RANGE (1 < |I-J| >=5) AND 47 LONG RANGE (|I-J| >5)
INTERRESIDUE, AND 15 INTRARESIDUE APPROXIMATE INTERPROTON
DISTANCE RESTRAINTS; 14 DISTANCE RESTRAINTS FOR 7
HYDROGEN BONDS; 92 TORSION ANGLE (45 PHI, 5 PSI, 30 CHI1
AND 12 CHI2) RESTRAINTS; 36 THREE-BOND HN-HA COUPLING
CONSTANT RESTRAINTS; 97 (50 CALPHA AND 47 CBETA) 13C
SHIFT RESTRAINTS.
(B) 28 INTERSUBUNIT INTERPROTON DISTANCE RESTRAINTS.
(C) 23 AMBIGUOUS INTERPROTON DISTANCE RESTRAINTS THAT CAN
ARISE FROM INTRA AND/OR INTERSUBUNIT INTERACTIONS.
THE STRUCTURES IN THIS ENTRY ARE THE 40 SIMULATED ANNEALING
STRUCTURES THE LAST NUMERIC COLUMN IN THE INDIVIDUAL SA
STRUCTURES HAS NO MEANING. THE LAST LETTER COLUMN
SIGNIFIES THE SUBUNIT (A OR B). RESIDUES 47 - 55 ARE
DISORDERED. | X-PLOR |
