5L8T
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 80.827, 96.382, 57.663 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.190 - 1.850 |
R-factor | 0.1888 |
Rwork | 0.188 |
R-free | 0.20920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ir5 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.069 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.190 | 48.190 | 1.890 |
High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
Rmerge | 0.045 | 0.024 | 0.824 |
Number of reflections | 19481 | ||
<I/σ(I)> | 21.3 | ||
Completeness [%] | 99.6 | 97 | 99.8 |
Redundancy | 6.4 | 5.9 | 6.1 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | PEG500MME (20%), PEG1000 (2%), PEG3350 (2%), PEG20000 (10%), MPD (2%) |