6PQD
The crystal structure of 3-methylthiobenzoate-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 | 2018-04-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.290, 51.270, 78.740 |
| Unit cell angles | 90.00, 92.55, 90.00 |
Refinement procedure
| Resolution | 44.246 - 1.890 |
| R-factor | 0.1564 |
| Rwork | 0.154 |
| R-free | 0.20000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.843 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.250 | 44.250 | 1.930 |
| High resolution limit [Å] | 1.890 | 9.060 | 1.890 |
| Rmerge | 0.102 | 0.053 | 0.462 |
| Rmeas | 0.111 | 0.058 | 0.505 |
| Rpim | 0.042 | 0.023 | 0.202 |
| Total number of observations | 188829 | 1692 | 10665 |
| Number of reflections | 28336 | 287 | 1750 |
| <I/σ(I)> | 13.6 | 29 | 4 |
| Completeness [%] | 99.5 | 99.6 | 95.1 |
| Redundancy | 6.7 | 5.9 | 6.1 |
| CC(1/2) | 0.997 | 0.995 | 0.902 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 1:1 35-40 mg/mL CYP199A4 (in 50 mM Tris-HCl, pH 7.4) + reservoir (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) |
