7U00
The crystal structure of WT CYP199A4 bound to 4-(2-chloroethyl)benzoic 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 | 2021-03-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.137, 51.430, 79.334 |
| Unit cell angles | 90.00, 91.98, 90.00 |
Refinement procedure
| Resolution | 43.148 - 1.657 |
| R-factor | 0.1683 |
| Rwork | 0.167 |
| R-free | 0.19980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.635 |
| 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] | 44.110 | 44.110 | 1.680 |
| High resolution limit [Å] | 1.657 | 9.070 | 1.660 |
| Rmerge | 0.255 | 0.059 | 1.684 |
| Rmeas | 0.276 | 0.064 | 1.829 |
| Rpim | 0.104 | 0.025 | 0.702 |
| Total number of observations | 1742 | 11236 | |
| Number of reflections | 42157 | 283 | 1796 |
| <I/σ(I)> | 4.8 | 19.3 | 0.8 |
| Completeness [%] | 99.3 | 99 | 86.8 |
| Redundancy | 6.9 | 6.2 | 6.3 |
| CC(1/2) | 0.989 | 0.996 | 0.393 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350 |
