4CBT
Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 32 |
| Unit cell lengths | 104.410, 104.410, 88.440 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 90.420 - 3.030 |
| R-factor | 0.21452 |
| Rwork | 0.211 |
| R-free | 0.27335 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.183 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.420 | 3.110 |
| High resolution limit [Å] | 3.030 | 3.030 |
| Rmerge | 0.160 | 0.680 |
| Number of reflections | 20882 | |
| <I/σ(I)> | 8.5 | 2.5 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 5.3 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.1 M BISTRIS PH 6.5, 22% PEG MME 5000 |
