4D HETERONUCLEAR SEPARATED NOE EXPERIMENTS. 3D 13C-SEPARATED/12C-FILTERED NOE EXPERIMENTS FOR REVERSE LABELED AROMATIC SAMPLES
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Sample preparation
Sample conditions
pH: 7 / Temperature: 313 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AMX500
Bruker
AMX500
500
1
Bruker AMX600
Bruker
AMX600
600
2
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Processing
Software
Name
Version
Classification
X-PLOR
3.1
modelbuilding
X-PLOR
3.1
refinement
X-PLOR
3.1
phasing
NMR software
Name
Version
Classification
X-PLOR (SEE ABOVE)
ABOVE)
structuresolution
X-PLOR (SEE ABOVE)
ABOVE)
refinement
Refinement
Method: simulated annealing / Software ordinal: 1 Details: THE 3D STRUCTURE OF THE EIN WAS SOLVED BY MULTI-DIMENSIONAL HETERONUCLEAR NMR AND IS BASED ON 4251 EXPERIMENTAL NMR RESTRAINTS: (A) INTRAPROTEIN: 952 SEQUENTIAL (|I- J|=1), 809 MEDIUM RANGE ...Details: THE 3D STRUCTURE OF THE EIN WAS SOLVED BY MULTI-DIMENSIONAL HETERONUCLEAR NMR AND IS BASED ON 4251 EXPERIMENTAL NMR RESTRAINTS: (A) INTRAPROTEIN: 952 SEQUENTIAL (|I- J|=1), 809 MEDIUM RANGE (1 < |I-J| <=5) AND 586 LONG RANGE (|I-J| >5) INTERRESIDUES AND 471 INTRARESIDUE APPROXIMATE INTERPROTON DISTANCE RESTRAINTS; 230 DISTANCES FOR 115 BACKBONE HYDROGEN BONDS; 140 TORSION ANGLE RESTRAINTS; 163 THREE-BOND HN-HA COUPLING CONSTANT RESTRAINTS; AND 498 (258 CALPHA AND 241 CBETA) 13C SHIFT RESTRAINTS. (NUMBERS OF RESIDUES 1 - 259). THE STRUCTURES WERE CALCULATED USING THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS LETT. 229, 129-136 USING THE PROGRAM X-PLOR 3.1 (BRUNGER) MODIFIED TO INCORPORATE COUPLING CONSTANT (GARRETT ET AL. (1984) J. MAGN. RESON. SERIES B 104, 99-103) AND 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 IN THE RESTRAINED REGULARIZED MEAN COORDINATES THE TEMPERATURE FACTOR FIELD REPRESENTS THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED ANNEALING STRUCTURES AND THE MEAN COORDINATE POSITIONS. THE LAST COLUMN IN THE INDIVIDUAL SA STRUCTURES HAS NO MEANING. BEST FITTING TO GENERATE THE AVERAGE STRUCTURE IS WITH RESPECT TO RESIDUES 1 - 246 (RESIDUES 250 - 259 ARE DISORDERED IN SOLUTION) NOTE THE OCCUPANCY FIELD HAS NO MEANING.
NMR ensemble
Conformer selection criteria: REGULARIZED MEAN STRUCTURE / Conformers submitted total number: 1
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