3.5 mM P22 Cro U-15N, 50 mM sodium phosphate buffer, 90% H2O, 10% D2O
90% H2O/10% D2O
3
2.75 mM P22 Cro U-15N, 13C, 50 mM sodium phosphate buffer, 90% H2O, 10% D2O
90% H2O/10% D2O
4
3.5 mM P22 Cro U-15N, 50 mM sodium phosphate buffer, 100% D2O
100% D2O
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
50mMsodiumphosphate
6.4
ambient
293K
2
50mMsodiumphosphate
6.4
ambient
300K
-
NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz
-
Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
3.1
Bruker
collection
NMRPipe
F. Delaglioetal
processing
NMRView
4.1.3
B. Johnson
dataanalysis
CNS
1.1
A. Brungeretal
structuresolution
CNS
1.1
A. Brungeretal
refinement
Refinement
Method: simulated annealing / Software ordinal: 1 Details: 30 structures were calculated using 916 NOE-derived distance restraints, 10 hydrogen bond distance restraints, 41 phi angle restraints and 5 chi1 angle restraints. 23 of 30 calculated ...Details: 30 structures were calculated using 916 NOE-derived distance restraints, 10 hydrogen bond distance restraints, 41 phi angle restraints and 5 chi1 angle restraints. 23 of 30 calculated structures were initially accepted based on no distance restraint violations greater than 0.4 angstroms and no angle restraint violations greater than 5 degrees. Of the 23, 2 were eliminated for having significantly higher energy than the others, leaving 21 structures in the final ensemble. The ordered region of the structure includes residues 1-57. Pairwise RMSDs for the ordered region were 0.53 A (backbone atoms) and 1.29 A (all heavy atoms). None of the backbone angles in the ordered region of any ensemble member fell outside the most favorable and additionally allowed regions of a Ramachandran plot.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: agreement with distance and angle restraints; two structures were also eliminated due to high energy Conformers calculated total number: 30 / Conformers submitted total number: 21
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