6U31
The crystal structure of 4-(1H-imidazol-1-yl)benzoate-bound CYP199A4
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 | 2018-09-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.420, 51.420, 78.850 |
| Unit cell angles | 90.00, 92.31, 90.00 |
Refinement procedure
| Resolution | 43.060 - 1.578 |
| R-factor | 0.1466 |
| Rwork | 0.145 |
| R-free | 0.17820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.942 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.380 | 44.380 | 1.600 |
| High resolution limit [Å] | 1.578 | 8.640 | 1.580 |
| Rmerge | 0.077 | 0.023 | 0.570 |
| Rmeas | 0.084 | 0.025 | 0.620 |
| Rpim | 0.031 | 0.010 | 0.240 |
| Total number of observations | 1968 | 15517 | |
| Number of reflections | 48847 | 320 | 2388 |
| <I/σ(I)> | 18.2 | 49.5 | 3.3 |
| Completeness [%] | 99.6 | 98.8 | 99 |
| Redundancy | 7 | 6.2 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.870 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 20-32% w/v PEG3350 |
