4CBY
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 | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.151, 161.816, 83.732 |
| Unit cell angles | 90.00, 97.03, 90.00 |
Refinement procedure
| Resolution | 83.100 - 2.720 |
| R-factor | 0.21096 |
| Rwork | 0.209 |
| R-free | 0.24592 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.421 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.400 | 2.870 |
| High resolution limit [Å] | 2.720 | 2.720 |
| Rmerge | 0.160 | 0.660 |
| Number of reflections | 37697 | |
| <I/σ(I)> | 6.9 | 1.9 |
| Completeness [%] | 98.4 | 90.1 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 18-24% (W/V) PEG 3350, 0.2 M NACL AND 100 MM BIS-TRIS PH 5.5 |
