4C67
Discovery of Epigenetic Regulator I-BET762: Lead Optimization to Afford a Clinical Candidate Inhibitor of the BET Bromodomains
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-09-01 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.121, 44.248, 78.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.250 - 1.550 |
| R-factor | 0.16456 |
| Rwork | 0.163 |
| R-free | 0.18585 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.015 |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.250 | 1.600 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.030 | 0.050 |
| Number of reflections | 18392 | |
| <I/σ(I)> | 39.8 | 17.7 |
| Completeness [%] | 94.7 | 67.9 |
| Redundancy | 5.7 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 0.2M CACL2, 0.1M MES PH6.5, 20% PEG6000 |
