6OOW
The crystal structure of 4-ethylbenzoate bound to T252A mutant of CYP199A4
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 | 2017-02-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.030, 51.410, 79.140 |
| Unit cell angles | 90.00, 92.05, 90.00 |
Refinement procedure
| Resolution | 32.056 - 1.600 |
| R-factor | 0.1436 |
| Rwork | 0.142 |
| R-free | 0.16800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.831 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.100 | 43.100 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.620 | 1.600 |
| Rmerge | 0.080 | 0.074 | 0.276 |
| Rmeas | 0.087 | 0.080 | 0.299 |
| Rpim | 0.032 | 0.029 | 0.114 |
| Total number of observations | 230643 | 1726 | 10763 |
| Number of reflections | 35102 | 230 | 1638 |
| <I/σ(I)> | 15.8 | 30.5 | 5.9 |
| Completeness [%] | 81.7 | 84.4 | 74 |
| Redundancy | 6.6 | 7.5 | 6.6 |
| CC(1/2) | 0.997 | 0.992 | 0.947 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.1 M Bis-Tris, pH 5.5, 23% w/v PEG3350, 0.2 M magnesium acetate tetrahydrate |
