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 |
