7V42
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with benzyl-alcohol.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-03-10 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 0.9998 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 111.181, 111.181, 79.804 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 1.690 |
R-factor | 0.1565 |
Rwork | 0.155 |
R-free | 0.18590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cpt |
RMSD bond length | 0.013 |
RMSD bond angle | 1.812 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.000 | 25.000 | 1.750 |
High resolution limit [Å] | 1.690 | 3.640 | 1.690 |
Rmerge | 0.074 | 0.041 | 0.907 |
Rmeas | 0.077 | 0.042 | 0.956 |
Rpim | 0.021 | 0.011 | 0.297 |
Number of reflections | 63646 | 6611 | 6290 |
<I/σ(I)> | 8.7 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 13.1 | 13.9 | 9.7 |
CC(1/2) | 0.999 | 0.824 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | Na/K phosphate, glycerol |