7YDL
Crystal structure of the P450 BM3 heme domain mutant F87A/T268I/A184V/A82T in complex with N-imidazolyl-hexanoyl-L-phenylalanine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-10-27 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.410, 148.040, 64.120 |
Unit cell angles | 90.00, 100.10, 90.00 |
Refinement procedure
Resolution | 37.010 - 1.580 |
R-factor | 0.1783 |
Rwork | 0.177 |
R-free | 0.20020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fag |
Data reduction software | xia2 |
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] | 37.920 | 37.920 | 1.620 |
High resolution limit [Å] | 1.580 | 7.070 | 1.580 |
Rmerge | 0.048 | 0.029 | 0.554 |
Rmeas | 0.057 | 0.034 | 0.656 |
Rpim | 0.031 | 0.019 | 0.348 |
Total number of observations | 5150 | 37007 | |
Number of reflections | 270943 | 1627 | 10773 |
<I/σ(I)> | 13.4 | 31.9 | 2.1 |
Completeness [%] | 98.8 | 96.7 | 99.9 |
Redundancy | 3.3 | 3.2 | 3.4 |
CC(1/2) | 0.998 | 0.997 | 0.762 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M magnesium formate dihydrate, 0.2 M Magnesium chloride hexahydrate, 15% PEG3350 |