Mass: 7322.091 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xenorhabdus stockiae (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A173DW42
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Experimental details
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Experiment
Experiment
Method: SOLID-STATE NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
3D 1H-15N NOESY
1
2
2
isotropic
1
3D 1H-13C NOESY aliphatic
1
3
2
isotropic
1
3D 1H-13C NOESY aromatic
1
4
2
isotropic
8
3D HN(CA)CB
1
5
2
isotropic
8
3D HNCO
1
20
2
isotropic
8
3DHN(CA)CO
1
19
2
isotropic
1
3DHBHA(CO)NH
1
18
2
isotropic
8
3DH(CCO)NH
1
17
2
isotropic
8
3D (H)C(CCO)NH
1
16
2
isotropic
10
3D (H)CCH-TOCSY
1
15
2
isotropic
10
3D (H)CCH-TOCSY
1
14
2
isotropic
1
2D 1H-13C HSQC aliphatic
1
13
2
isotropic
1
2D 1H-13C HSQC aromatic
1
12
1
isotropic
1
2D 1H-15N HSQC
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Sample preparation
Details
Type
Solution-ID
Contents
Label
Solvent system
solution
1
200 uM [U-15N] Kj12CDD, 90% H2O/10% D2O
15N
90% H2O/10% D2O
solution
2
700 uM [U-13C; U-15N] Kj12CDD, 90% H2O/10% D2O
13C,15N
90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
200uM
Kj12CDD
[U-15N]
1
700uM
Kj12CDD
[U-13C; U-15N]
2
Sample conditions
Ionic strength: 100 mM / Label: 1 / pH: 6.5 / Pressure: AMBIENT Pa / Temperature: 293 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Details
Bruker AVANCE
Bruker
AVANCE
600
1
Bruker AVANCE
Bruker
AVANCE
600
2
Bruker AVANCE
Bruker
AVANCE
600
10
Wasserwerk
Bruker AVANCE
Bruker
AVANCE
700
9
Bruker AVANCE
Bruker
AVANCE
800
8
Bruker AVANCE
Bruker
AVANCE
800
7
Wasserwerk
Bruker AVANCE
Bruker
AVANCE
950
6
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Processing
NMR software
Name
Version
Developer
Classification
CYANA
3.97
Guentert
structurecalculation
CARA
KellerandWuthrich
chemicalshiftassignment
TopSpin
BrukerBiospin
collection
CcpNmr Analysis
CCPN
dataanalysis
UNIO'10 (ATNOS/CANDID
(3) Herrmann, T.; uentert, P.; Wuethrich, K. J. Mol. Biol. 2002, 319, 209-227. (4) Herrmann, T.; Guentert, P.; Wuethrich, K. J. Biomol. NMR 2002, 24, 171-189.
peakpicking
OPALp
Luginbuhl, Guntert, BilleterandWuthrich
refinement
Refinement
Method: Energy refinement, molecular dynamics simulation algorithm for biomolecules Software ordinal: 6
NMR representative
Selection criteria: lowest energy
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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