8B2P
CYP153A71 from Acinetobacter dieselolei bound to octanoic acid
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 | 2018-10-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.661, 76.817, 107.344 |
| Unit cell angles | 90.00, 90.53, 90.00 |
Refinement procedure
| Resolution | 46.110 - 1.950 |
| R-factor | 0.2311 |
| Rwork | 0.229 |
| R-free | 0.27070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fyf |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.256 |
| Data reduction software | autoPROC (1.0.5) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.110 | 46.110 | 2.000 |
| High resolution limit [Å] | 1.950 | 9.150 | 1.950 |
| Rmerge | 0.129 | 0.036 | 1.365 |
| Rmeas | 0.154 | 0.043 | 1.615 |
| Rpim | 0.083 | 0.024 | 0.857 |
| Total number of observations | 227101 | 2225 | 15566 |
| Number of reflections | 66934 | 691 | 4466 |
| <I/σ(I)> | 7.2 | 24.7 | 1.2 |
| Completeness [%] | 97.8 | 97.3 | 97 |
| Redundancy | 3.4 | 3.2 | 3.5 |
| CC(1/2) | 0.995 | 0.997 | 0.519 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 289 | 0.1 M HEPES pH 7.5 12% (w/v) polyethylene glycol 3350 10 mM octanoic acid |
