8TAW
The crystal structure of T252E CYP199A4 bound to 4-(pyridin-2-yl)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 | 2018-04-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.170, 51.520, 79.230 |
| Unit cell angles | 90.00, 92.30, 90.00 |
Refinement procedure
| Resolution | 44.134 - 1.730 |
| R-factor | 0.1533 |
| Rwork | 0.152 |
| R-free | 0.18480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.825 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.134 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.130 | 0.875 |
| Rmeas | 0.140 | 0.949 |
| Rpim | 0.052 | 0.361 |
| Total number of observations | 12999 | |
| Number of reflections | 37249 | 1933 |
| <I/σ(I)> | 13.1 | 2 |
| Completeness [%] | 99.7 | |
| Redundancy | 7.3 | 6.7 |
| CC(1/2) | 0.997 | 0.700 |
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 |
