5A2S
Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors
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 |
| Collection date | 2012-08-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 52.948, 82.141, 161.626 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 161.630 - 2.650 |
| R-factor | 0.18881 |
| Rwork | 0.185 |
| R-free | 0.25647 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cby |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.216 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.720 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.180 | 0.720 |
| Number of reflections | 20994 | |
| <I/σ(I)> | 11.2 | 2.4 |
| Completeness [%] | 99.2 | 90.1 |
| Redundancy | 7.1 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 24% W/V PEG 3350, 0.2 M AMMONIUM ACETATE, 0.1 M BIS-TRIS PH 5.5, 10 MM PROLINE |
