8HKD
Crystal structure of P450BSbeta-L78G/Q85F/F173S/G290I variant in complex with palmitoleic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-23 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 126.843, 126.843, 146.543 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 13.210 - 2.350 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.892 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.20.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 13.210 | 2.420 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.133 | 1.201 |
| Rmeas | 0.144 | 1.348 |
| Rpim | 0.055 | 0.603 |
| Total number of observations | 391198 | 22593 |
| Number of reflections | 56832 | 4631 |
| <I/σ(I)> | 13.1 | 1.3 |
| Completeness [%] | 99.4 | |
| Redundancy | 6.9 | 4.9 |
| CC(1/2) | 0.994 | 0.516 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 283 | 0.1 M Sodium HEPES pH 7.3, 28 % PEG 300 |
