7TP5
The crystal structure of T252E CYP199A4 bound to 4-ethylthiobenzoic 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 | 2018-07-05 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.730, 51.500, 79.280 |
Unit cell angles | 90.00, 92.30, 90.00 |
Refinement procedure
Resolution | 40.697 - 1.655 |
R-factor | 0.1687 |
Rwork | 0.167 |
R-free | 0.20390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uvb |
RMSD bond length | 0.004 |
RMSD bond angle | 0.732 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.6.3) |
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] | 40.700 | 40.700 | 1.680 |
High resolution limit [Å] | 1.655 | 9.060 | 1.660 |
Rmerge | 0.145 | 0.041 | 1.521 |
Rmeas | 0.161 | 0.046 | 1.712 |
Rpim | 0.067 | 0.019 | 0.763 |
Total number of observations | 1268 | 6167 | |
Number of reflections | 31873 | 253 | 1422 |
<I/σ(I)> | 9.3 | 32.2 | 1 |
Completeness [%] | 81.1 | 96 | 73.3 |
Redundancy | 5 | 5 | 4.3 |
CC(1/2) | 0.994 | 0.998 | 0.376 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |