8GM2
Crystal structure of T252E-CYP199A4 in complex with 4-methoxybenzoic acid soaked with 2 mM hydrogen peroxide
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 | 2019-10-10 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.372, 51.640, 79.055 |
| Unit cell angles | 90.00, 92.31, 90.00 |
Refinement procedure
| Resolution | 44.340 - 2.330 |
| R-factor | 0.2142 |
| Rwork | 0.208 |
| R-free | 0.26850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.615 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.340 | 2.410 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.136 | 0.814 |
| Rmeas | 0.148 | 0.888 |
| Rpim | 0.058 | 0.350 |
| Total number of observations | 99887 | 9512 |
| Number of reflections | 15455 | 1489 |
| <I/σ(I)> | 11.9 | 3 |
| Completeness [%] | 99.8 | |
| Redundancy | 6.5 | 6.4 |
| CC(1/2) | 0.995 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20 - 32 % PEG 3350 |
