7REH
Crystal structure of T252E CYP199A4 bound to 4-methoxybenzoic 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 | 2017-07-08 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.71080 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.310, 51.510, 79.650 |
| Unit cell angles | 90.00, 92.21, 90.00 |
Refinement procedure
| Resolution | 29.218 - 1.545 |
| R-factor | 0.1723 |
| Rwork | 0.171 |
| R-free | 0.20310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.891 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.240 | 43.240 | 1.570 |
| High resolution limit [Å] | 1.545 | 8.460 | 1.550 |
| Rmerge | 0.166 | 0.099 | 0.951 |
| Rmeas | 0.179 | 0.108 | 1.032 |
| Rpim | 0.066 | 0.043 | 0.396 |
| Total number of observations | 1818 | 14780 | |
| Number of reflections | 48517 | 308 | 2248 |
| <I/σ(I)> | 8.5 | 18.2 | 2.2 |
| Completeness [%] | 98.9 | 95.4 | 92.5 |
| Redundancy | 7.2 | 5.9 | 6.6 |
| CC(1/2) | 0.993 | 0.987 | 0.764 |
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 (adjusted with acetic acid to pH 5.0-5.75) 20-32% w/v PEG3350 |
