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 |