5OMR
Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with vanillin.
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 | 2017-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 104.110, 104.110, 115.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.808 - 1.680 |
R-factor | 0.1485 |
Rwork | 0.147 |
R-free | 0.16950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ncb |
RMSD bond length | 0.010 |
RMSD bond angle | 2.240 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.470 | 1.720 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.066 | 0.670 |
Rpim | 0.027 | 0.284 |
Number of reflections | 72850 | 5308 |
<I/σ(I)> | 22.7 | 3.8 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 13.1 | 12.4 |
CC(1/2) | 0.999 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 2.4M Sodium Malonate pH 7.0; 0.2M vanillin (in DMSO). |