7V41
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with toluene.
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 | 111.164, 111.164, 80.576 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.080 - 1.450 |
| R-factor | 0.1485 |
| Rwork | 0.147 |
| R-free | 0.17040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cpt |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.048 |
| 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 | 1.500 |
| High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
| Rmerge | 0.058 | 0.042 | 0.336 |
| Rmeas | 0.061 | 0.044 | 0.357 |
| Rpim | 0.017 | 0.013 | 0.116 |
| Total number of observations | 1095791 | ||
| Number of reflections | 97020 | 10353 | 8652 |
| <I/σ(I)> | 12.2 | ||
| Completeness [%] | 95.4 | 98.6 | 86 |
| Redundancy | 11.3 | 12.2 | 8.6 |
| CC(1/2) | 0.999 | 0.955 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | Na/K phosphate, glycerol |
