Mass: 13953.312 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
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
2D 1H-15N HSQC
1
2
1
isotropic
1
2D 1H-13C HSQC
1
3
1
isotropic
2
3DCBCA(CO)NH
1
4
1
isotropic
2
3D HN(CA)CB
1
5
1
isotropic
1
3D (H)CCH-TOCSY
1
6
1
isotropic
1
3D 1H-15N NOESY
1
7
1
isotropic
1
3D 1H-13C NOESY
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Sample preparation
Details
Type: solution Contents: 0.8 mM [U-99% 13C; U-99% 15N] de novo protein RO2_20, 21.1 mM potassium phosphate monobasic, 28.9 mM sodium phosphate dibasic, 90% H2O/10% D2O Label: sample1 / Solvent system: 90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
0.8mM
denovoproteinRO2_20
[U-99% 13C; U-99% 15N]
1
21.1mM
potassiumphosphatemonobasic
naturalabundance
1
28.9mM
sodiumphosphatedibasic
naturalabundance
1
Sample conditions
Ionic strength: 0 M / Label: condition1 / pH: 7 / Pressure: 1 atm / Temperature: 300 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AVANCE
Bruker
AVANCE
800
1
Bruker DRX
Bruker
DRX
500
2
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Processing
NMR software
Name
Version
Developer
Classification
TopSpin
4.0.6
BrukerBiospin
collection
NMRPipe
9.8
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
CcpNmr Analysis
2.4.2
CCPN
chemicalshiftassignment
ARIA
2.3.2
Linge, O'DonoghueandNilges
structurecalculation
CNS
1.21
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
CcpNmr Analysis
CCPN
peakpicking
Refinement
Method: simulated annealing / Software ordinal: 5
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 20 / Conformers submitted total number: 20
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