8G35
Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-2-yl)benzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-07-29 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.294, 51.345, 78.686 |
Unit cell angles | 90.00, 92.62, 90.00 |
Refinement procedure
Resolution | 42.990 - 2.000 |
R-factor | 0.1676 |
Rwork | 0.163 |
R-free | 0.22040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.934 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.250 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.105 | 0.885 |
Rmeas | 0.959 | |
Rpim | 0.043 | 0.367 |
Number of reflections | 23987 | 1761 |
<I/σ(I)> | 12.1 | |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 6.8 | 6.8 |
CC(1/2) | 0.997 | 0.857 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350 |