7V43
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-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 | 111.079, 111.079, 80.493 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.170 - 1.400 |
| R-factor | 0.1487 |
| Rwork | 0.147 |
| R-free | 0.17250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cpt |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.088 |
| 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 | 1.450 |
| High resolution limit [Å] | 1.400 | 3.010 | 1.400 |
| Rmerge | 0.062 | 0.045 | 0.458 |
| Rmeas | 0.065 | 0.047 | 0.499 |
| Rpim | 0.019 | 0.013 | 0.190 |
| Total number of observations | 1190211 | ||
| Number of reflections | 108878 | 11564 | 9900 |
| <I/σ(I)> | 11.5 | ||
| Completeness [%] | 96.8 | 99.6 | 89 |
| Redundancy | 10.9 | 12.1 | 6.3 |
| CC(1/2) | 0.999 | 0.849 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | Na/K phosphate, glycerol |
