2L49

The solution structure of the P2 C,the immunity repressor of the P2 bacteriophage


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
23D HNCA0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
33D HNCACB0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
43D CBCA(CO)NH0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
53D HNCO0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
63D HCCH-TOCSY0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
73D 1H-15N NOESY0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
83D 1H-13C NOESY0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
93D HBHA(CO)NH0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
103D HN(CO)CA0.6 mM [U-100% 13C; U-100% 15N] entity-1, 10 % D2O-2, 10 mM sodium phosphate-3, 1 mM DTT-490% H2O/10% D2O06.8ambient310
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA900
2VarianINOVA800
3BrukerAVANCE700
4BrukerAVANCE500
5VarianINOVA600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, simulated annealingCYANA
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionCYANA2.1Guntert, Braun and Wuthrich
2chemical shift assignmentCYANA2.1Guntert, Braun and Wuthrich
3processingCYANA2.1Guntert, Braun and Wuthrich
4chemical shift calculationCYANA2.1Guntert, Braun and Wuthrich
5geometry optimizationCYANA2.1Guntert, Braun and Wuthrich
6structure solutionCYANA2.1Goddard
7chemical shift assignmentCYANA2.1Goddard
8processingCYANA2.1Goddard
9chemical shift calculationCYANA2.1Goddard
10geometry optimizationCYANA2.1Goddard
11structure solutionCYANA2.1Bruker Biospin
12chemical shift assignmentCYANA2.1Bruker Biospin
13processingCYANA2.1Bruker Biospin
14chemical shift calculationCYANA2.1Bruker Biospin
15geometry optimizationCYANA2.1Bruker Biospin
16structure solutionCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
17chemical shift assignmentCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
18processingCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
19chemical shift calculationCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
20geometry optimizationCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
21refinementCYANA2.1Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax