7V46
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with ortho-chlorotoluene.
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 | 111.794, 111.794, 80.354 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.220 - 1.800 |
| R-factor | 0.19 |
| Rwork | 0.188 |
| R-free | 0.22090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cpt |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.667 |
| 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 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.870 | 1.800 |
| Rmerge | 0.367 | 0.351 | 0.656 |
| Rmeas | 0.405 | 0.383 | 0.709 |
| Rpim | 0.165 | 0.150 | 0.267 |
| Total number of observations | 340514 | ||
| Number of reflections | 52983 | 5507 | 5213 |
| <I/σ(I)> | 12.6 | ||
| Completeness [%] | 98.2 | 98.2 | 97.6 |
| Redundancy | 6.4 | 6.6 | 6.3 |
| CC(1/2) | 0.666 | 0.853 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | Na/K phosphate, glycerol |
