8GLY
Crystal structure of T252E-CYP199A4 in complex with 4-hydroxybenzoic 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 | 2021-02-17 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.192, 51.697, 79.359 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 43.310 - 2.030 |
| R-factor | 0.1737 |
| Rwork | 0.169 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.759 |
| 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] | 43.310 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.677 | |
| Number of reflections | 23312 | 1726 |
| <I/σ(I)> | 10.1 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.995 | 0.868 |
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 |
