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 |
