Mass: 13963.188 Da / Num. of mol.: 1 / Fragment: I-domain, residues 222-345 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Shigella phage Sf6 (virus) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q716H0
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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
2
isotropic
1
3DCBCA(CO)NH
1
3
2
isotropic
1
3D HN(CA)CB
1
4
2
isotropic
1
HN(CA)CO
1
5
2
isotropic
1
3D HNCO
1
6
2
isotropic
1
3D (H)CCH-TOCSY
1
7
2
isotropic
1
3D CCH-TOCSY
1
8
2
isotropic
1
3DHBHA(CO)NH
1
9
2
isotropic
1
3D 1H-15N TOCSY
1
10
3
isotropic
2
2D NOESY
1
14
3
isotropic
2
2D DQF-COSY
1
13
3
isotropic
2
2D TOCSY
1
11
2
isotropic
1
3D 1H-13C NOESY aliphatic
1
12
1
isotropic
1
3D 1H-15N NOESY
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Sample preparation
Details
Type
Solution-ID
Contents
Label
Solvent system
solution
1
1.5 mM [U-99% 15N] Sf6 bacteriophage coat protein I-domain, 20 mM sodium phosphate, 90% H2O/10% D2O
15N_sample
90% H2O/10% D2O
solution
2
2.1 mM [U-99% 13C; U-99% 15N] Sf6 bacteriophage coat protein I-domain, 20 mM sodium phosphate, 90% H2O/10% D2O
13C15N_sample
90% H2O/10% D2O
solution
3
1.5 mM [U-99% 15N] Sf6 bacteriophage coat protein I-domain, 20 mM sodium phosphate, 100% D2O
D20
100% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
1.5mM
Sf6 bacteriophage coat protein I-domain
[U-99% 15N]
1
20mM
sodiumphosphate
none
1
2.1mM
Sf6 bacteriophage coat protein I-domain
[U-99% 13C; U-99% 15N]
2
20mM
sodiumphosphate
none
2
1.5mM
Sf6 bacteriophage coat protein I-domain
[U-99% 15N]
3
20mM
sodiumphosphate
none
3
Sample conditions
Ionic strength: 20 mM / Label: 1 / pH: 6 / Pressure: 1 atm / Temperature: 298.15 K
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
800
1
Varian INOVA
Varian
INOVA
600
2
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Processing
NMR software
Name
Developer
Classification
Felix
AccelrysSoftwareInc.
processing
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
Analysis
CCPN
chemicalshiftassignment
Analysis
CCPN
peakpicking
ARIA
Linge, O'DonoghueandNilges
structurecalculation
X-PLOR NIH
Schwieters, Kuszewski, TjandraandClore
structurecalculation
ARIA
Linge, O'DonoghueandNilges
refinement
CcpNMR
CCPN
dataanalysis
Refinement
Method: molecular dynamics / Software ordinal: 6
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 200 / Conformers submitted total number: 25
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