6U30
The crystal structure of 4-pyridin-3-ylbenzoate-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 | 2018-06-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.390, 51.460, 78.820 |
| Unit cell angles | 90.00, 92.11, 90.00 |
Refinement procedure
| Resolution | 39.275 - 1.655 |
| R-factor | 0.1529 |
| Rwork | 0.151 |
| R-free | 0.19260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.019 |
| 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] | 44.360 | 44.360 | 1.680 |
| High resolution limit [Å] | 1.655 | 8.910 | 1.660 |
| Rmerge | 0.093 | 0.048 | 0.489 |
| Rmeas | 0.101 | 0.053 | 0.536 |
| Rpim | 0.038 | 0.022 | 0.215 |
| Total number of observations | 1646 | 12438 | |
| Number of reflections | 42402 | 295 | 2064 |
| <I/σ(I)> | 14.2 | 30.8 | 3.4 |
| Completeness [%] | 99.7 | 98.3 | 96.7 |
| Redundancy | 7 | 5.6 | 6 |
| CC(1/2) | 0.998 | 0.995 | 0.907 |
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 with acetic acid to pH 5.0-5.75), 20-32% w/v PEG3350 |
