8G35
Crystal structure of F182L-CYP199A4 in complex with (S)-4-(2-hydroxy-3-oxobutan-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 | 2022-07-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.294, 51.345, 78.686 |
| Unit cell angles | 90.00, 92.62, 90.00 |
Refinement procedure
| Resolution | 42.990 - 2.000 |
| R-factor | 0.1676 |
| Rwork | 0.163 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.934 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.250 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.105 | 0.885 |
| Rmeas | 0.959 | |
| Rpim | 0.043 | 0.367 |
| Number of reflections | 23987 | 1761 |
| <I/σ(I)> | 12.1 | |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 6.8 | 6.8 |
| CC(1/2) | 0.997 | 0.857 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Magnesium Acetate, 100 mM Bis-Tris buffer (adjusted with acetic acid to pH 5.0-5.75) and 20-32 % w/v polyethylene glycol (PEG) 3350 |
