2L9Q
Structural Characterization of small heat shock protein (Hsp12)
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 0.2 mM [U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
2 | 3D CBCA(CO)NH | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
3 | 3D HNCACB | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
4 | 2D 1H-13C HSQC aliphatic | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
5 | 2D 1H-13C HSQC aromatic | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
6 | 3D C(CO)NH | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
7 | 3D HBHA(CO)NH | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
8 | 3D HCCH-COSY | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
9 | 3D 1H-13C NOESY aliphatic | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 | |
10 | 3D 1H-15N NOESY | 1.0 mM [U-100% 13C; U-100% 15N] protein | 95% H2O/5% D2O | 100 | 7.0 | ambient | 313 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 900 |
2 | Varian | INOVA | 600 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | CYANA |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | chemical shift assignment | CYANA | Guntert, Mumenthaler and Wuthrich | |
2 | structure solution | MOLMOL | Koradi, Billeter and Wuthrich | |
3 | collection | VnmrJ | Varian | |
4 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
5 | chemical shift assignment | PINE | Bahrami, Markley, Assadi, and Eghbalnia | |
6 | chemical shift assignment | TALOS | Cornilescu, Delaglio and Bax | |
7 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich |