Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
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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
2D 1H-15N HSQC
1
2
1
2D 1H-13C HSQC
1
3
1
3D HNCO
1
4
1
3DCBCA(CO)NH
1
5
1
3D HN(CA)CB
1
6
1
3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY
1
7
1
3DHBHA(CO)NH
1
8
1
3D (H)CCH-TOCSY
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Sample preparation
Details
Contents: 0.89 mM [U-100% 13C; U-100% 15N] DhR1A, 150 mM MAGNESIUM Chloride, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 % sodium azide, 90 % H2O, 10 % D2O, 90% H2O/10% D2O Solvent system: 90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
0.89mM
DhR1A-1
[U-100% 13C; U-100% 15N]
1
150mM
MAGNESIUM Chloride-2
1
20mM
MES-3
1
200mM
sodium chloride-4
1
5mM
calcium chloride-5
1
10mM
DTT-6
1
50uM
DSS-7
1
0.02 %
sodium azide-8
1
90 %
H2O-9
1
10 %
D2O-10
1
Sample conditions
pH: 6.5 / Pressure: ambient / Temperature: 298 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker Avance
Bruker
AVANCE
900
1
Varian INOVA
Varian
INOVA
750
2
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Processing
NMR software
Name
Version
Developer
Classification
CYANA
3
Guntert, MumenthalerandWuthrich
refinement,geometryoptimization,structuresolution
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
XEASY
Bartelsetal.
dataanalysis,peakpicking,chemicalshiftassignment
TopSpin
BrukerBiospin
collection
VnmrJ
Varian
collection
CARA
KellerandWuthrich
chemicalshiftassignment
MOLMOL
Koradi, BilleterandWuthrich
refinement
TALOS
Cornilescu, DelaglioandBax
geometryoptimization
Refinement
Method: simulated annealing / Software ordinal: 1
NMR representative
Selection criteria: fewest violations
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 100 / Conformers submitted total number: 20
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