7TP6
The crystal structure of T252E 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 | 2018-07-05 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.130, 51.790, 79.960 |
| Unit cell angles | 90.00, 92.27, 90.00 |
Refinement procedure
| Resolution | 39.949 - 1.655 |
| R-factor | 0.1942 |
| Rwork | 0.192 |
| R-free | 0.23230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.825 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.3) |
| 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] | 43.460 | 43.460 | 1.680 |
| High resolution limit [Å] | 1.655 | 9.060 | 1.660 |
| Rmerge | 0.167 | 0.082 | 0.930 |
| Rmeas | 0.182 | 0.090 | 1.034 |
| Rpim | 0.071 | 0.036 | 0.440 |
| Total number of observations | 1578 | 9012 | |
| Number of reflections | 38747 | 262 | 1774 |
| <I/σ(I)> | 7.4 | 17.4 | 1.6 |
| Completeness [%] | 96.3 | 97.3 | 90.4 |
| Redundancy | 6.1 | 6 | 5.1 |
| CC(1/2) | 0.991 | 0.992 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | 100 mM Bis-Tris (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate, 20-32% PEG3350 |
