7WDE
Crystal structure of the P450 BM3 heme domain mutant F87L in complex with N-imidazolyl-hexanoyl-L-phenylalanine, styrene and hydroxylamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97914 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.891, 147.955, 64.581 |
Unit cell angles | 90.00, 99.67, 90.00 |
Refinement procedure
Resolution | 47.010 - 2.110 |
R-factor | 0.1977 |
Rwork | 0.196 |
R-free | 0.23490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7egn |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 73.980 | 73.980 | 2.220 |
High resolution limit [Å] | 2.110 | 6.660 | 2.110 |
Rmerge | 0.082 | 0.049 | 0.552 |
Rmeas | 0.097 | 0.058 | 0.646 |
Rpim | 0.052 | 0.031 | 0.334 |
Total number of observations | 213306 | 6766 | 33280 |
Number of reflections | 61831 | 1939 | 9124 |
<I/σ(I)> | 8.6 | 18.5 | 2.5 |
Completeness [%] | 98.3 | 94.8 | 99.9 |
Redundancy | 3.4 | 3.5 | 3.6 |
CC(1/2) | 0.994 | 0.995 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1 M Tris, 0.38 M MgCl2, 12-18% PEG3350 |