7WDH
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine, phenol 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 | 58.893, 148.005, 65.467 |
Unit cell angles | 90.00, 100.24, 90.00 |
Refinement procedure
Resolution | 37.570 - 1.680 |
R-factor | 0.179 |
Rwork | 0.179 |
R-free | 0.19950 |
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] | 74.000 | 74.000 | 1.770 |
High resolution limit [Å] | 1.680 | 5.300 | 1.680 |
Rmerge | 0.054 | 0.035 | 0.498 |
Rmeas | 0.064 | 0.042 | 0.584 |
Rpim | 0.034 | 0.022 | 0.305 |
Total number of observations | 415780 | 14140 | 64090 |
Number of reflections | 121516 | 3908 | 17713 |
<I/σ(I)> | 11.6 | 26.1 | 2.5 |
Completeness [%] | 96.6 | 96.3 | 96.7 |
Redundancy | 3.4 | 3.6 | 3.6 |
CC(1/2) | 0.998 | 0.998 | 0.812 |
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 |