7YD9
Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene 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 | 2021-10-17 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.552, 148.300, 64.300 |
Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
Resolution | 31.628 - 1.748 |
R-factor | 0.1926 |
Rwork | 0.191 |
R-free | 0.22620 |
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] | 74.150 | 74.150 | 1.840 |
High resolution limit [Å] | 1.748 | 5.530 | 1.750 |
Rmerge | 0.104 | 0.055 | 0.589 |
Rmeas | 0.125 | 0.066 | 0.703 |
Rpim | 0.069 | 0.035 | 0.379 |
Total number of observations | 11722 | 53495 | |
Number of reflections | 106354 | 3347 | 15841 |
<I/σ(I)> | 8.1 | 17.1 | 2.3 |
Completeness [%] | 97.8 | 94.9 | 99.9 |
Redundancy | 3.3 | 3.5 | 3.4 |
CC(1/2) | 0.983 | 0.990 | 0.689 |
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 |