5CUC
Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-Acetyl-2-phenylethylamine (SGC - Diamond I04-1 fragment screening)
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 | PIXEL |
Collection date | 2014-05-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.92001 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 85.120, 97.050, 57.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.310 - 1.850 |
R-factor | 0.1951 |
Rwork | 0.193 |
R-free | 0.23020 |
Structure solution method | MOLECULAR REPLACEMENT |
Data scaling software | Aimless (0.2.17) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.310 | 34.310 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.044 | 0.023 | 0.619 |
Rpim | 0.019 | 0.010 | 0.246 |
Total number of observations | 137323 | 1669 | 10630 |
Number of reflections | 20406 | ||
<I/σ(I)> | 22 | 62.8 | 2.9 |
Completeness [%] | 98.0 | 98.5 | 98.7 |
Redundancy | 6.7 | 6.1 | 7.1 |
CC(1/2) | 0.999 | 0.999 | 0.882 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 20% PEG6000, 10% ethylene glycol, 0.1M MES pH 6.0, 0.1M calcium chloride |