6FYZ
Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor
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 |
Collection date | 2011-04-11 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9173 |
Spacegroup name | P 32 |
Unit cell lengths | 105.530, 105.530, 88.860 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.700 - 2.150 |
R-factor | 0.19447 |
Rwork | 0.193 |
R-free | 0.22840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c0y |
RMSD bond length | 0.008 |
RMSD bond angle | 1.268 |
Data reduction software | iMOSFLM |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.700 | 2.206 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.140 | 0.574 |
Number of reflections | 59433 | |
<I/σ(I)> | 7.7 | 2.5 |
Completeness [%] | 98.7 | 97.2 |
Redundancy | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M BisTris, 18 to 24% PEG MME 5000 |