7Y0Q
Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with p-toluidine
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 | 58.909, 148.689, 64.534 |
Unit cell angles | 90.00, 99.50, 90.00 |
Refinement procedure
Resolution | 35.070 - 2.310 |
R-factor | 0.2247 |
Rwork | 0.223 |
R-free | 0.26170 |
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] | 74.340 | 74.340 | 2.440 |
High resolution limit [Å] | 2.310 | 7.310 | 2.310 |
Rmerge | 0.094 | 0.054 | 0.461 |
Rmeas | 0.112 | 0.063 | 0.542 |
Rpim | 0.060 | 0.033 | 0.282 |
Total number of observations | 144751 | 5157 | 25027 |
Number of reflections | 43025 | 1495 | 6950 |
<I/σ(I)> | 4.8 | 7.5 | 2.4 |
Completeness [%] | 89.9 | 96.3 | 99.8 |
Redundancy | 3.4 | 3.4 | 3.6 |
CC(1/2) | 0.991 | 0.993 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350 |