5O4L
Crystal structure of P450 CYP121 in complex with compound 6a.
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 | 77.530, 77.530, 264.950 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.140 - 1.640 |
| R-factor | 0.16358 |
| Rwork | 0.163 |
| R-free | 0.19048 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Inhouse |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.682 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0171) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.140 | 1.700 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.169 | 1.940 |
| Rpim | 0.041 | 0.451 |
| Number of reflections | 58784 | 5714 |
| <I/σ(I)> | 12.5 | 1.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19 | 20 |
| CC(1/2) | 0.990 | 0.486 |
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 |
