8HOT
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with NH2-C7-Phe-Phe
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-27 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.723, 146.446, 63.350 |
| Unit cell angles | 90.00, 97.48, 90.00 |
Refinement procedure
| Resolution | 29.280 - 1.960 |
| R-factor | 0.2111 |
| Rwork | 0.211 |
| R-free | 0.22880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.666 |
| 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] | 73.220 | 2.060 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.051 | 0.248 |
| Rmeas | 0.061 | 0.297 |
| Rpim | 0.034 | 0.162 |
| Total number of observations | 243456 | 36341 |
| Number of reflections | 74972 | 11047 |
| <I/σ(I)> | 14.2 | 4.7 |
| Completeness [%] | 98.4 | |
| Redundancy | 3.2 | 3.3 |
| CC(1/2) | 0.998 | 0.944 |
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 |
