1YWU
Solution NMR structure of Pseudomonas Aeruginosa protein PA4608. Northeast Structural Genomics target PaT7
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN3 | 95% H2O/5% D2O | 250 mM NaCl | 7.1 | ambient | 293 | |
2 | 3D_13C-separated_NOESY | 1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN3 | 95% H2O/5% D2O | 250 mM NaCl | 7.1 | ambient | 293 | |
3 | 4D_13C-separated_NOESY | 1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% | 100% D2O | 250 mM NaCl | 7.1 | ambient | 293 | |
4 | 13C_HSQC | 1 mM protein, U-15N, 10%-13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN3 | 95% H2O/5% D2O | 250 mM NaCl | 7.1 | ambient | 293 | |
5 | HNHA | 1 mM protein, U-15N, 10%-13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% NaN3 | 95% H2O/5% D2O | 250 mM NaCl | 7.1 | ambient | 293 | |
6 | H/D exchange | 1 mM protein, U-15N, 13C; 10 mM Tris, 250 mM NaCl, 10 mM DTT, 1 mM benzamidine, 0.01% | 100% D2O | 250 mM NaCl | 7.1 | ambient | 293 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 750 |
2 | Varian | INOVA | 600 |
3 | Varian | UNITY | 600 |
NMR Refinement | ||
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Method | Details | Software |
AutoStructure, simulated annealing, water refinement | The 22 N-terminal residues (MGSSHHHHHHSSGRENLYFQGH) and 2 C-terminal residues (GS) were not included in the structure calculation | NMRPipe |
NMR Ensemble Information | |
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Conformer Selection Criteria | all calculated structures submitted |
Conformers Calculated Total Number | 20 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | processing | NMRPipe | nmrpipe.linux | F. Delaglio |
2 | data analysis | AutoStructure | 2.1.0 | Y.J. Huang, G.T. Montelione |
3 | structure solution | X-PLOR | xplor-nih-2.9.9 | C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M Clore |
4 | refinement | CNS | 1.1 | A. Brunger |
5 | data analysis | Sparky | 3.1 | T. goddard, UCSF |