7TRU
The crystal structure of WT CYP199A4 bound to 4-(thiophen-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 | 44.297, 51.591, 79.477 |
| Unit cell angles | 90.00, 92.08, 90.00 |
Refinement procedure
| Resolution | 39.712 - 1.454 |
| R-factor | 0.1667 |
| Rwork | 0.166 |
| R-free | 0.18890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.940 |
| 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] | 44.270 | 44.270 | 1.480 |
| High resolution limit [Å] | 1.450 | 7.970 | 1.450 |
| Rmerge | 0.111 | 0.042 | 1.408 |
| Rmeas | 0.121 | 0.046 | 1.529 |
| Rpim | 0.046 | 0.018 | 0.587 |
| Total number of observations | 425297 | 2675 | 18423 |
| Number of reflections | 62810 | 419 | 2873 |
| <I/σ(I)> | 9.4 | 37.9 | 1 |
| Completeness [%] | 99.5 | 99.1 | 90.4 |
| Redundancy | 6.8 | 6.4 | 6.4 |
| CC(1/2) | 0.997 | 0.980 | 0.572 |
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 |
