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 |