8YB3
XFEL crystal structure of the oxygen-bound form of F87A/F393H P450BM3 with N-enanthyl-L-prolyl-L-phenylalanine in complex with styrene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SACLA BEAMLINE BL2 |
| Synchrotron site | SACLA |
| Beamline | BL2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-12-09 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.9539 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.830, 128.480, 149.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 9.990 - 1.500 |
| R-factor | 0.1798 |
| Rwork | 0.178 |
| R-free | 0.20640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.001 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.510 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 180719 | 4434 |
| <I/σ(I)> | 7.01 | 1.7 |
| Completeness [%] | 100.0 | |
| Redundancy | 198.5 | |
| CC(1/2) | 0.982 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.4 | 277 | 50 mM Tris-HCl buffer, 120 mM MgCl2, 16-18% PEG 8000, 200 uM N-Enanthyl-L-Prolyl-L-Phenylalanine, 1%(v/v) styrene |
