7TRT
The crystal structure of CYP199A4 bound to 4-(furan-2-yl)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 | 2020-10-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.205, 51.449, 79.454 |
| Unit cell angles | 90.00, 92.12, 90.00 |
Refinement procedure
| Resolution | 44.175 - 1.420 |
| R-factor | 0.1495 |
| Rwork | 0.149 |
| R-free | 0.17180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.232 |
| 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] | 44.175 | 44.170 | 1.440 |
| High resolution limit [Å] | 1.420 | 7.780 | 1.420 |
| Rmerge | 0.065 | 0.035 | 0.470 |
| Rmeas | 0.070 | 0.038 | 0.511 |
| Rpim | 0.027 | 0.015 | 0.197 |
| Total number of observations | 2906 | 21484 | |
| Number of reflections | 67228 | 447 | 3227 |
| <I/σ(I)> | 14.3 | 42.5 | 3 |
| Completeness [%] | 99.8 | 99.5 | 97.4 |
| Redundancy | 6.8 | 6.5 | 6.7 |
| CC(1/2) | 0.999 | 0.998 | 0.920 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 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 |
