8HOQ
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with Im-C6-Phe(4CF3)-Tyr
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-21 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.639, 147.949, 64.725 |
| Unit cell angles | 90.00, 100.16, 90.00 |
Refinement procedure
| Resolution | 57.720 - 1.940 |
| R-factor | 0.1793 |
| Rwork | 0.178 |
| R-free | 0.20030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.917 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.970 | 2.040 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.056 | 0.559 |
| Rmeas | 0.067 | 0.663 |
| Rpim | 0.036 | 0.354 |
| Total number of observations | 263714 | 39684 |
| Number of reflections | 79417 | 11672 |
| <I/σ(I)> | 13.8 | 2.5 |
| Completeness [%] | 98.9 | |
| Redundancy | 3.3 | 3.4 |
| CC(1/2) | 0.998 | 0.758 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350 |
