5OVM
Solution structure of lipase binding domain LID1 of foldase from Pseudomonas aeruginosa
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 | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
2 | 2D 1H-13C HSQC | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
3 | 3D HNCO | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
4 | 3D HN(CA)CO | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
5 | 3D HN(COCA)CB | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
6 | 3D HNCACB | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
9 | 3D HCCH-TOCSY | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
8 | 3D 1H-15N NOESY | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
7 | 3D 1H-13C NOESY | 450 uM [U-13C; U-15N] Lipase-interaction domain 1 | 90% H2O/10% D2O | 20 mM | 7.4 | 1 atm | 303 | Bruker AVANCE III 600 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE III | 600 |
NMR Refinement | ||
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Method | Details | Software |
molecular dynamics | Amber |
NMR Ensemble Information | |
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Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 20 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | collection | TopSpin | Bruker Biospin | |
2 | processing | TopSpin | Bruker Biospin | |
3 | chemical shift assignment | CARA | Keller and Wuthrich | |
4 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
5 | geometry optimization | Amber | Case, Cerutti, Cheatham, Darden, Duke, Giese, Gohlke, Goetz, Greene, Homeyer, Izadi, Kovalenko, Lee, LeGrand, Li, Lin, Liu, Luchko, Luo, Mermelstein, Merz, Monard, Nguyen, Omelyan, Onufriev, Pan, Qi, Roe, Roitberg, Sagui, Simmerling, Botello-Smith, Swails, Walker, Wang, Wolf, Wu, Xiao, York and Kollman | |
6 | data analysis | TopSpin | Bruker Biospin | |
7 | refinement | Amber | Case, Cerutti, Cheatham, Darden, Duke, Giese, Gohlke, Goetz, Greene, Homeyer, Izadi, Kovalenko, Lee, LeGrand, Li, Lin, Liu, Luchko, Luo, Mermelstein, Merz, Monard, Nguyen, Omelyan, Onufriev, Pan, Qi, Roe, Roitberg, Sagui, Simmerling, Botello-Smith, Swails, Walker, Wang, Wolf, Wu, Xiao, York and Kollman | |
8 | peak picking | CARA | Keller and Wuthrich |