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 |