6W9H
SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 61.729, 61.729, 155.778 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.390 - 1.995 |
R-factor | 0.2014 |
Rwork | 0.198 |
R-free | 0.25790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6vqf |
RMSD bond length | 0.009 |
RMSD bond angle | 0.890 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.390 | 2.150 |
High resolution limit [Å] | 1.995 | 2.000 |
Rmerge | 0.159 | 1.945 |
Number of reflections | 15332 | 1000 |
<I/σ(I)> | 12.7 | 1.4 |
Completeness [%] | 71.9 | 18.1 |
Redundancy | 12.3 | 10.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | protein at 8-10mg/ml, with 0.2M MgCl2, 22% PEG3350, 0.1M Bis-Tris pH 5.5 |