8VL0
The crystal structure of wild-type CYP199A4 bound to 4-(2-oxopropyl)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 | 2020-11-12 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95372 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.179, 51.407, 79.296 |
Unit cell angles | 90.00, 92.01, 90.00 |
Refinement procedure
Resolution | 43.128 - 1.837 |
R-factor | 0.1855 |
Rwork | 0.183 |
R-free | 0.22170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.587 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.130 | 1.870 |
High resolution limit [Å] | 1.830 | 1.830 |
Rmerge | 0.161 | 1.911 |
Rmeas | 0.176 | 2.102 |
Rpim | 0.068 | 0.857 |
Total number of observations | 190714 | 8639 |
Number of reflections | 29073 | 1497 |
<I/σ(I)> | 7 | 0.7 |
Completeness [%] | 98.8 | |
Redundancy | 6.6 | 5.8 |
CC(1/2) | 0.996 | 0.351 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | The crystallization buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350 |