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 |