5OPA
The crystal structure of P450 CYP121 in complex with lead compound 7b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 77.887, 77.887, 263.547 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.500 - 1.345 |
| R-factor | 0.1317 |
| Rwork | 0.130 |
| R-free | 0.15740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In house model |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.764 |
| Data reduction software | xia2 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12rc1_2807: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.500 | 1.393 |
| High resolution limit [Å] | 1.345 | 1.345 |
| Rmerge | 0.068 | 0.504 |
| Rpim | 0.016 | 0.235 |
| Number of reflections | 105311 | 9991 |
| <I/σ(I)> | 24.27 | 2.44 |
| Completeness [%] | 99.6 | 96.27 |
| Redundancy | 15.7 | 5.1 |
| CC(1/2) | 0.998 | 0.798 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 800 nL drops with protein-to-mother liquor at a ratio of 1:1, by vapor diffusion in 1.5 to 2.1 M ammonium sulfate and 0.1 M sodium MES or Cacodylate from pH 5.5 to 6.15 |
