Mass: 11932.476 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
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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
2
2D 1H-15N HSQC
1
2
2
2D CT 1H-13C HSQC aliphatic
1
3
2
2D CT 1H-13C HSQC aromatic
1
4
2
3D 15N/13C-edited 1H-1H NOESY
1
5
2
(4,3)D GFT (H)CCH-COSY aliphatic
1
6
2
(4,3)D GFT (H)CCH-COSY aromatic
1
7
2
3D (H)CCH-TOCSY
1
8
2
3D HNCO
1
9
2
3DHN(CA)CO
1
10
2
3D HN(CA)CB
1
11
2
3DCBCA(CO)NH
1
12
2
3DHBHA(CO)NH
1
13
1
2D CT 1H-13C HSQC aliphatic 28 ms
1
14
1
3D 1H-15N TOCSY
1
15
1
3D 1H-15N NOESY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
660 uM [U-5% 13C; U-15N] DA05R, 25 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 1 mM protein inhibitor cocktail, 50 uM DSS, 90% H2O/10% D2O
90% H2O/10% D2O
2
1 mM [U-13C; U-15N] DA05R, 25 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 1 mM protein inhibitor cocktail, 50 uM DSS, 90% H2O/10% D2O
90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
660uM
DA05R-1
[U-5% 13C; U-15N]
1
25mM
sodium phosphate-2
1
50mM
sodium chloride-3
1
0.02 %
sodium azide-4
1
1mM
protein inhibitor cocktail-5
1
50uM
DSS-6
1
1mM
DA05R-7
[U-13C; U-15N]
2
25mM
sodium phosphate-8
2
50mM
sodium chloride-9
2
0.02 %
sodium azide-10
2
1mM
protein inhibitor cocktail-11
2
50uM
DSS-12
2
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
Varian INOVA
Varian
INOVA
600
1
Varian INOVA
Varian
INOVA
750
2
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Processing
NMR software
Name
Version
Developer
Classification
PROSA
6.4
Guntert
processing
AS-DP
1
Huang, Tejero, PowersandMontelione
structuresolution
CNS
1.3
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
CARA
1.8.4
KellerandWuthrich
dataanalysis
CARA
1.8.4
KellerandWuthrich
peakpicking
CARA
1.8.4
KellerandWuthrich
chemicalshiftassignment
CYANA
3
Guntert, MumenthalerandWuthrich
structuresolution
XEASY
1.3.13
Bartelsetal.
dataanalysis
VnmrJ
4
Varian
collection
TALOS-N
Cornilescu, DelaglioandBax
geometryoptimization
PSVS
1.5
BhattacharyaandMontelione
structurevalidation
AutoAssign
2.3.0
Zimmerman, Moseley, KulikowskiandMontelione
chemicalshiftassignment
CYANA
3
Guntert, MumenthalerandWuthrich
refinement
Refinement
Method: simulated annealing / Software ordinal: 1
NMR constraints
NOE constraints total: 1818 / NOE intraresidue total count: 407 / NOE long range total count: 563 / NOE medium range total count: 509 / NOE sequential total count: 339 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 67 / Protein psi angle constraints total count: 67
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20
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