7V45
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-bromotoluene.
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 | 111.036, 111.036, 80.708 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.220 - 1.450 |
| R-factor | 0.1426 |
| Rwork | 0.142 |
| R-free | 0.16080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cpt |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.122 |
| 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 | 0.055 | 0.041 | 0.233 |
| Rmeas | 0.058 | 0.043 | 0.248 |
| Rpim | 0.017 | 0.012 | 0.083 |
| Total number of observations | 1133149 | ||
| Number of reflections | 101003 | 10443 | 9904 |
| <I/σ(I)> | 13.2 | ||
| Completeness [%] | 99.5 | 99.7 | 98.4 |
| Redundancy | 11.2 | 12.2 | 8.2 |
| CC(1/2) | 0.999 | 0.975 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | Na/K phosphate, glycerol |
