5XJN
cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 173 |
Detector technology | CCD |
Collection date | 2017-04-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 86.070, 86.070, 125.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.449 - 1.700 |
R-factor | 0.1825 |
Rwork | 0.181 |
R-free | 0.20880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5gwe |
RMSD bond length | 0.003 |
RMSD bond angle | 0.762 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.680 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.091 | 0.505 |
Rmeas | 0.094 | 0.525 |
Rpim | 0.026 | 0.143 |
Number of reflections | 52282 | 2731 |
<I/σ(I)> | 20.1 | |
Completeness [%] | 99.8 | 100 |
Redundancy | 13.1 | 13.3 |
CC(1/2) | 0.999 | 0.958 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7 | 291 | PEG 3350, sodium iodide |