8DYB
The crystal structure of the T252A mutant of CYP199A4 bound to 4-methylthiobenzoic acid
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 | 2017-04-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.914, 50.935, 78.707 |
| Unit cell angles | 90.00, 94.36, 90.00 |
Refinement procedure
| Resolution | 31.085 - 1.880 |
| R-factor | 0.2224 |
| Rwork | 0.220 |
| R-free | 0.26230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.712 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.730 | 42.730 | 1.920 |
| High resolution limit [Å] | 1.880 | 9.010 | 1.880 |
| Rmerge | 0.107 | 0.027 | 0.931 |
| Rmeas | 0.115 | 0.030 | 1.005 |
| Rpim | 0.042 | 0.011 | 0.372 |
| Total number of observations | 187028 | 1589 | 10428 |
| Number of reflections | 25053 | 244 | 1503 |
| <I/σ(I)> | 11.4 | 44.7 | 1.7 |
| Completeness [%] | 99.3 | 98 | 93.7 |
| Redundancy | 7.5 | 6.5 | 6.9 |
| CC(1/2) | 0.999 | 0.999 | 0.724 |
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 |
