7YDE
Crystal structure of the P450 BM3 heme domain mutant F87T/T268V/I263V in complex with N-imidazolyl-hexanoyl-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 | 58.413, 148.177, 64.571 |
Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
Resolution | 39.410 - 1.789 |
R-factor | 0.164 |
Rwork | 0.163 |
R-free | 0.19190 |
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] | 74.090 | 74.090 | 1.890 |
High resolution limit [Å] | 1.789 | 5.660 | 1.789 |
Rmerge | 0.056 | 0.031 | 0.498 |
Rmeas | 0.069 | 0.037 | 0.614 |
Rpim | 0.038 | 0.020 | 0.354 |
Total number of observations | 9923 | 34252 | |
Number of reflections | 169420 | 3198 | 13093 |
<I/σ(I)> | 11.3 | 25.5 | 2.5 |
Completeness [%] | 91.9 | 97.4 | 88.3 |
Redundancy | 3 | 3.1 | 2.6 |
CC(1/2) | 0.997 | 0.997 | 0.692 |
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 |