5OP9
The crystal structure of P450 CYP121 in complex with lead compound 7e
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 | 77.507, 77.507, 264.353 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.750 - 1.455 |
R-factor | 0.148 |
Rwork | 0.147 |
R-free | 0.17280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In house model |
RMSD bond length | 0.006 |
RMSD bond angle | 0.967 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12rc1_2807: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.750 | 1.507 |
High resolution limit [Å] | 1.455 | 1.455 |
Rmerge | 0.064 | 0.496 |
Rpim | 0.015 | 0.158 |
Number of reflections | 83293 | 8096 |
<I/σ(I)> | 26.78 | 3.85 |
Completeness [%] | 99.9 | 99.15 |
Redundancy | 17.9 | 10.6 |
CC(1/2) | 0.999 | 0.921 |
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 |