7YDC
Crystal structure of the P450 BM3 heme domain mutant F87L/T268V/V78C 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 | 58.504, 147.179, 64.456 |
Unit cell angles | 90.00, 100.08, 90.00 |
Refinement procedure
Resolution | 37.349 - 1.609 |
R-factor | 0.1781 |
Rwork | 0.178 |
R-free | 0.19090 |
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] | 73.590 | 73.590 | 1.700 |
High resolution limit [Å] | 1.600 | 5.090 | 1.600 |
Rmerge | 0.067 | 0.041 | 0.558 |
Rmeas | 0.080 | 0.049 | 0.654 |
Rpim | 0.043 | 0.026 | 0.340 |
Total number of observations | 14900 | 71237 | |
Number of reflections | 251625 | 4241 | 19668 |
<I/σ(I)> | 11.2 | 26 | 2.4 |
Completeness [%] | 97.6 | 95.3 | 97.4 |
Redundancy | 3.5 | 3.5 | 3.6 |
CC(1/2) | 0.992 | 0.988 | 0.790 |
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 |