2KL8
Solution NMR Structure of de novo designed ferredoxin-like fold protein, Northeast Structural Genomics Consortium Target OR15
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
2 | 2D 1H-13C HSQC | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
3 | 3D CBCA(CO)NH | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
4 | 3D HNCO | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
5 | 3D HNCA | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
6 | 3D HNCACB | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
7 | 3D H(CCO)NH | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
8 | 3D HN(CO)CA | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 | ||
9 | 3D simutaneous 1H, 15N, 13C NOESY | 0.47 mM [U-100% 13C; U-100% 15N] OR15 | 95% H2O/5% D2O | 6.5 | ambient | 303 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 800 |
2 | Varian | INOVA | 600 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
distance geometry, simulated annealing, molecular dynamics | CNS |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (fewest violations) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | refinement | CNS | Brunger A. T. et.al. | |
2 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich | |
3 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
4 | data analysis | CYANA | Guntert, Mumenthaler and Wuthrich | |
5 | refinement | AutoStructure | Huang, Tejero, Powers and Montelione | |
6 | data analysis | AutoStructure | Huang, Tejero, Powers and Montelione | |
7 | chemical shift assignment | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
8 | data analysis | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
9 | chemical shift assignment | XEASY | Bartels et al. | |
10 | data analysis | XEASY | Bartels et al. | |
11 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
12 | collection | TopSpin | Bruker Biospin | |
13 | collection | VnmrJ | Varian | |
14 | data analysis | TALOS | Cornilescu, Delaglio and Bax |