8HKD
Crystal structure of P450BSbeta-L78G/Q85F/F173S/G290I variant in complex with palmitoleic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-23 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5406 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 126.843, 126.843, 146.543 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 13.210 - 2.350 |
R-factor | 0.193 |
Rwork | 0.191 |
R-free | 0.22740 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.892 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 13.210 | 2.420 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.133 | 1.201 |
Rmeas | 0.144 | 1.348 |
Rpim | 0.055 | 0.603 |
Total number of observations | 391198 | 22593 |
Number of reflections | 56832 | 4631 |
<I/σ(I)> | 13.1 | 1.3 |
Completeness [%] | 99.4 | |
Redundancy | 6.9 | 4.9 |
CC(1/2) | 0.994 | 0.516 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 283 | 0.1 M Sodium HEPES pH 7.3, 28 % PEG 300 |