7N14
Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-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 | 2020-10-16 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.194, 51.525, 79.127 |
| Unit cell angles | 90.00, 92.25, 90.00 |
Refinement procedure
| Resolution | 43.168 - 1.537 |
| R-factor | 0.1658 |
| Rwork | 0.165 |
| R-free | 0.19650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.886 |
| 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] | 44.160 | 44.160 | 1.560 |
| High resolution limit [Å] | 1.537 | 8.420 | 1.540 |
| Rmerge | 0.080 | 0.016 | 1.357 |
| Rmeas | 0.086 | 0.017 | 1.473 |
| Rpim | 0.033 | 0.007 | 0.564 |
| Total number of observations | 2378 | 15833 | |
| Number of reflections | 52973 | 352 | 2442 |
| <I/σ(I)> | 11.6 | 55.7 | 1 |
| Completeness [%] | 99.7 | 99.7 | 93.5 |
| Redundancy | 6.8 | 6.8 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.630 |
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 (adjusted with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350 |
