7TZX
The crystal structure of WT CYP199A4 bound to 4-chloromethylbenzoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95373 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.273, 51.434, 79.085 |
Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
Resolution | 43.108 - 1.414 |
R-factor | 0.1572 |
Rwork | 0.157 |
R-free | 0.18030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.867 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.110 | 43.110 | 1.440 |
High resolution limit [Å] | 1.410 | 7.750 | 1.410 |
Rmerge | 0.083 | 0.033 | 1.448 |
Rmeas | 0.090 | 0.036 | 1.585 |
Rpim | 0.034 | 0.014 | 0.634 |
Total number of observations | 457901 | 2867 | 18418 |
Number of reflections | 67222 | 441 | 3112 |
<I/σ(I)> | 10.1 | 39.5 | 0.8 |
Completeness [%] | 98.8 | 98.2 | 92.6 |
Redundancy | 6.8 | 6.5 | 5.9 |
CC(1/2) | 0.999 | 0.999 | 0.508 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | The crystallisation 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 |