Group: Data collection / Category: chem_comp_atom / chem_comp_bond
Remark 7
IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL ... IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES AND THE MEAN COORDINATE POSITIONS. STRUCTURAL STATISTICS: --------------------------------------------------------- DEVIATIONS FROM IDEALIZED GEOMETRY: BONDS 0.004 A ANGLES 0.39 DEG IMPROPERS 0.58 DEG RMS DEVIATIONS FROM EXPT RESTRAINTS NOES (489) 0.016 A TORSION ANGLES (129) 0.32 DEG 13C CA CHEMICAL SHIFTS (47) 1.27 PPM 13C CB CHEMICAL SHIFTS (45) 0.70 PPM DIPOLAR COUPLING R-FACTORS (CLORE AND GARRETT (1999) J. AM. CHEM. SOC. 121, 9008-9012): 1DNH (38) 2.3% 1DNC' (36) 11.5% 2DHNC' (36) 12.8% % RESIDUES IN MOST FAVORABLE REGION OF RAMACHADRAN MAP 99.5% -------------------------------------------------------- COORDINATE PRECISION (RESIDUES 2-46): BACKBONE: 0.20(+/-0.06) A ALL HEAVY ATOMS: 0.87(+/-0.09) A
Ionic strength: 50 mM POTASSIUM PHOSPHATE / pH: 6.50 / Temperature: 303.00 K
-
NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DMX
Bruker
DMX
500
1
Bruker DRX
Bruker
DRX
600
2
Bruker DRX
Bruker
DRX
750
3
Bruker DRX
Bruker
DRX
800
4
-
Processing
NMR software
Name
Developer
Classification
X-PLOR NIH
SCHWIETERS, KUSZEWSKI, CLORE
refinement
XPLOR-NIH
structuresolution
Refinement
Method: RESTRAINED SIMULATED ANNEALING IN TORION ANGLE SPACE Software ordinal: 1 Details: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE. THE TARGET FUNCTION COMPRISES TERMS FOR THE THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS, CARBON CHEMICAL SHIFT ...Details: THE STRUCTURES WERE CALCULATED BY SIMULATED ANNEALING IN TORSION ANGLE SPACE. THE TARGET FUNCTION COMPRISES TERMS FOR THE THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS, CARBON CHEMICAL SHIFT RESTRAINTS, THE DIPOLAR COUPLING RESTRAINTS, THE RADIUS OF GYRATION, A QUARTIC VAN DER WAALS REPULSION TERM, A MULTIDIMENSIONAL TORSION ANGLE DATABASE POTENTIAL OF MEAN FORCE, AND A MULTIDIMENSIONAL HYDROGEN BONDING
NMR representative
Selection criteria: minimized average structure
NMR ensemble
Conformer selection criteria: RESTRAINED REGULARIZED MEAN STRUCTURE Conformers calculated total number: 180 / Conformers submitted total number: 1
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