8YB0
XFEL crystal structure of the reduced form of 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, 128.430, 149.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 9.990 - 1.600 |
| R-factor | 0.1764 |
| Rwork | 0.175 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.990 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.610 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Number of reflections | 149224 | 3692 |
| <I/σ(I)> | 6.55 | 1.63 |
| Completeness [%] | 100.0 | |
| Redundancy | 158.9 | |
| CC(1/2) | 0.973 | 0.567 |
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 |
