8D39
The crystal structure of WT CYP199A4 bound to 4-benzoylbenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.165, 51.387, 79.229 |
| Unit cell angles | 90.00, 92.00, 90.00 |
Refinement procedure
| Resolution | 43.105 - 1.268 |
| R-factor | 0.1376 |
| Rwork | 0.137 |
| R-free | 0.14850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.836 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.110 | 43.110 | 1.290 |
| High resolution limit [Å] | 1.268 | 6.940 | 1.268 |
| Rmerge | 0.056 | 0.034 | 0.281 |
| Rmeas | 0.061 | 0.037 | 0.305 |
| Rpim | 0.023 | 0.014 | 0.118 |
| Total number of observations | 3617 | 26522 | |
| Number of reflections | 87448 | 571 | 4101 |
| <I/σ(I)> | 14.5 | 35 | 4 |
| Completeness [%] | 99.6 | 99.2 | 93.3 |
| Redundancy | 6.7 | 6.3 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 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 |
