4C66
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 | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-19 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.464, 44.664, 78.664 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.670 - 1.870 |
| R-factor | 0.21964 |
| Rwork | 0.217 |
| R-free | 0.26561 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.379 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.670 | 1.970 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.110 | 0.390 |
| Number of reflections | 18392 | |
| <I/σ(I)> | 9.6 | 3.9 |
| Completeness [%] | 99.6 | 99.7 |
| Redundancy | 5.6 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 1M LICL, 0.1M NAAC (UNBUFFERED), 30% PEG6000 |
