6FX0
Structure-based design of Trifarotene (CD5789), a potent and selective RAR gamma agonist for the treatment of acne
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-03-06 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 60.060, 60.060, 157.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 14.520 - 1.900 |
| R-factor | 0.191 |
| Rwork | 0.190 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 23093 | |
| <I/σ(I)> | 39.59 | 15.1 |
| Completeness [%] | 97.7 | 95.3 |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | SODIUM ACETATE, PH 7.0 |
