7YDA
Crystal structure of the P450 BM3 heme domain mutant F87V/T268V/A184V in complex with N-imidazolyl-pentanoyl-L-phenylalanine 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 EIGER2 X 9M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.505, 147.013, 64.541 |
Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
Resolution | 39.434 - 1.557 |
R-factor | 0.1684 |
Rwork | 0.168 |
R-free | 0.19830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fag |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 73.510 | 73.510 | 1.640 |
High resolution limit [Å] | 1.557 | 4.920 | 1.560 |
Rmerge | 0.061 | 0.036 | 0.449 |
Rmeas | 0.073 | 0.042 | 0.526 |
Rpim | 0.039 | 0.022 | 0.272 |
Total number of observations | 17122 | 77754 | |
Number of reflections | 271644 | 4711 | 21347 |
<I/σ(I)> | 11.8 | 28.2 | 2.5 |
Completeness [%] | 96.5 | 96 | 95.8 |
Redundancy | 3.4 | 3.6 | 3.6 |
CC(1/2) | 0.995 | 0.996 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350 |