Mass: 14112.332 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Plasmid: PET21 / Production host: Escherichia coli (E. coli) / References: UniProt: P06143, UniProt: P0AE67*PLUS
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
4D 13C-SEPARATED NOESY
1
2
1
4D 13C/15N-SEPARATED NOESY
2
3
2
3D 15N-SEPARATED NOESY
2
4
2
15N HMQC-J
1
5
1
13C CONSTANT-TIME HMQC-J
NMR details
Text: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY.
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Sample preparation
Details
Solution-ID
Contents
1
4 MM CHEY U-15N, 13C, 16 MM BECL2, 100 MM NAF, 20 MM MGCL2, PH 6.7
2
3 MM U-15N, 16 MM BECL2, 100 MM NAF, 20 MM MGCL2, PH 6.7
3
3 MM U-10% 13C, 16 MM BECL2, 100 MM NAF, 20 MM MGCL2, PH 6.7
4
2MMCHEY, 16MMBECL2, 100MMNAF, 20MMMGCL2, PH6.7
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
16mMBECL2, 100mMNAF, 20mMMGCL2
6.7
AMBIENT
298K
2
16mMBECL2, 100mMNAF, 20mMMGCL2
6.7
AMBIENT
298K
3
16mMBECL2, 100mMNAF, 20mMMGCL2
6.7
AMBIENT
298K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type: Bruker AMX / Manufacturer: Bruker / Model: AMX / Field strength: 600 MHz
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Processing
NMR software
Name
Version
Developer
Classification
DYANA
1.5
GUNTERT, MUMENTHALER, WUTHRICH
structuresolution
OPAL
2.2
LUGINBUHL, GUNTERT, BILLETER, WUTHRICH
refinement
NMRPipe
1.7
DELAGLIO, BRZESIEK, VUISTER, ZHU, PFEIFER, BAX
processing
XEASY
1.3.11
BARTELS, XIA, BILLETER, GUNTERT, WUTHRICH
processing
Refinement
Method: torsion angle dynamics / Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON A TOTAL OF 972 NON-TRIVIAL NOE RESTRAINTS (213 INTRA RESIDUE, 271 SEQUENTIAL, 238 MEDIUM-RANGE, AND 250 LONG-RANGE). 78 PHI TORSION ANGLE RESTRAINTS AND 17 CHI1 ...Details: THE STRUCTURES ARE BASED ON A TOTAL OF 972 NON-TRIVIAL NOE RESTRAINTS (213 INTRA RESIDUE, 271 SEQUENTIAL, 238 MEDIUM-RANGE, AND 250 LONG-RANGE). 78 PHI TORSION ANGLE RESTRAINTS AND 17 CHI1 RESTRAINTS WERE USED. 47 HYDROGEN BONDS ( 94 UPPER AND LOWER DISTANCE RESTRAINTS) WERE USED IN LATER STAGES OF REFINEMENT.
NMR representative
Selection criteria: fewest violations
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 60 / Conformers submitted total number: 27
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