Ionic strength: 200 mM NACL, 50 mM SODIUM PHOSPHATE / pH: 7.4 / Pressure: 1 atm / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR
-
NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
600
1
Varian UNITYPLUS
Varian
UNITYPLUS
750
2
Varian UNITYPLUS
Varian
UNITYPLUS
500
3
-
Processing
NMR software
Name
Version
Developer
Classification
X-PLOR
3.1
BRUNGER
refinement
Felix
97
MSI
structuresolution
VNMR
6.1A
VARIAN
structuresolution
Refinement
Method: DISTANCE GEOMETRY SIMULATED ANNEALING / Software ordinal: 1 Details: OF 358 TOTAL RESTRAINTS, 311 ARE DISTANCE RESTRAINTS AND 47 ARE DIHEDRAL ANGLE RESTRAINTS. OF THE DISTANCE RESTRAINTS, 32 ARE HYDROGEN BOND RESTRAINTS (TWO PER H-BOND), 93 ARE SEQUENTIAL, 50 ...Details: OF 358 TOTAL RESTRAINTS, 311 ARE DISTANCE RESTRAINTS AND 47 ARE DIHEDRAL ANGLE RESTRAINTS. OF THE DISTANCE RESTRAINTS, 32 ARE HYDROGEN BOND RESTRAINTS (TWO PER H-BOND), 93 ARE SEQUENTIAL, 50 ARE MEDIUM RANGE, AND 136 ARE LONG RANGE. NO INTRARESIDUE DISTANCE RESTRAINTS WERE USED.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 25 / Conformers submitted total number: 20
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