5NCB
Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with guaiacol.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-12 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 104.080, 104.080, 115.754 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 77.390 - 1.440 |
| R-factor | 0.12892 |
| Rwork | 0.128 |
| R-free | 0.15141 |
| Structure solution method | SAD |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.710 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | CRANK2 |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.750 | 1.460 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.073 | 0.931 |
| Rpim | 0.024 | 0.333 |
| Number of reflections | 114601 | 5611 |
| <I/σ(I)> | 21 | 2.1 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 10.2 | 8.6 |
| CC(1/2) | 0.998 | 0.794 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 279 | Sodium malonate, HEPES, guaiacol. |
