5O4K
Crystal structure of P450 CYP121 in complex with compound 6b.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.625, 77.625, 264.291 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.230 - 1.500 |
| R-factor | 0.15152 |
| Rwork | 0.151 |
| R-free | 0.17354 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.958 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0171) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.230 | 1.560 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.111 | 1.060 |
| Rpim | 0.026 | 0.243 |
| Number of reflections | 76451 | 7498 |
| <I/σ(I)> | 18.1 | 3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19 | 20 |
| CC(1/2) | 0.990 | 0.909 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.5 to 2.1 M ammonium sulfate and 0.1 M sodium MES or Cacodylate from pH 5.5 to 6.15 |
