8HOU
Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Im-N-C4-Phe-Phe
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 | 58.592, 147.608, 64.764 |
Unit cell angles | 90.00, 100.03, 90.00 |
Refinement procedure
Resolution | 57.700 - 1.750 |
R-factor | 0.1878 |
Rwork | 0.187 |
R-free | 0.20940 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.736 |
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] | 73.800 | 1.850 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.064 | 0.392 |
Rmeas | 0.078 | 0.495 |
Rpim | 0.044 | 0.298 |
Total number of observations | 310683 | 39601 |
Number of reflections | 106441 | 15642 |
<I/σ(I)> | 10 | 2.5 |
Completeness [%] | 98.6 | |
Redundancy | 2.9 | 2.5 |
CC(1/2) | 0.995 | 0.754 |
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 |