1YWU

Solution NMR structure of Pseudomonas Aeruginosa protein PA4608. Northeast Structural Genomics target PaT7


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_15N-separated_NOESY1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN395% H2O/5% D2O250 mM NaCl7.1ambient293
23D_13C-separated_NOESY1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN395% H2O/5% D2O250 mM NaCl7.1ambient293
34D_13C-separated_NOESY1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01%100% D2O250 mM NaCl7.1ambient293
413C_HSQC1 mM protein, U-15N, 10%-13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN395% H2O/5% D2O250 mM NaCl7.1ambient293
5HNHA1 mM protein, U-15N, 10%-13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN395% H2O/5% D2O250 mM NaCl7.1ambient293
6H/D exchange1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01%100% D2O250 mM NaCl7.1ambient293
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA750
2VarianINOVA600
3VarianUNITY600
NMR Refinement
MethodDetailsSoftware
AutoStructure, simulated annealing, water refinementThe 22 N-terminal residues (MGSSHHHHHHSSGRENLYFQGH) and 2 C-terminal residues (GS) were not included in the structure calculationNMRPipe
NMR Ensemble Information
Conformer Selection Criteriaall calculated structures submitted
Conformers Calculated Total Number20
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingNMRPipenmrpipe.linuxF. Delaglio
2data analysisAutoStructure2.1.0Y.J. Huang, G.T. Montelione
3structure solutionX-PLORxplor-nih-2.9.9C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M Clore
4refinementCNS1.1A. Brunger
5data analysisSparky3.1T. goddard, UCSF