8CJ7
HDAC6 selective degraded (difluoromethyl)-1,3,4-oxadiazole substrate inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-01-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97624 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.977, 84.062, 96.132 |
| Unit cell angles | 90.00, 110.25, 90.00 |
Refinement procedure
| Resolution | 90.190 - 1.510 |
| R-factor | 0.207 |
| Rwork | 0.206 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.200 | 1.720 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 116637 | 5831 |
| <I/σ(I)> | 7.4 | |
| Completeness [%] | 89.7 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.995 | 0.604 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M NaI, 0.1 M Bis-Tris-Propane pH 7.5,10% ethylene glycol |
