8TAY
The crystal structure of T252E CYP199A4 bound to 4-(thiophen-3-yl)benzoic 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 | 2018-08-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95373 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.120, 51.574, 79.530 |
Unit cell angles | 90.00, 92.39, 90.00 |
Refinement procedure
Resolution | 44.082 - 2.021 |
R-factor | 0.1805 |
Rwork | 0.176 |
R-free | 0.22260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.672 |
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] | 44.082 | 2.070 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.130 | 0.632 |
Rmeas | 0.141 | 0.694 |
Rpim | 0.054 | 0.281 |
Total number of observations | 8947 | |
Number of reflections | 23380 | 1558 |
<I/σ(I)> | 8.1 | 2.1 |
Completeness [%] | 98.8 | |
Redundancy | 6.6 | 5.7 |
CC(1/2) | 0.995 | 0.874 |
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. |