5MGG
Crystal Structure of BAZ2B bromodomain in complex with 4-chloropyridine derivative 3
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 | 2016-10-05 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 80.702, 96.706, 57.547 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.020 - 2.100 |
R-factor | 0.1852 |
Rwork | 0.183 |
R-free | 0.21940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ir5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.016 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.170 | 42.170 | 2.160 |
High resolution limit [Å] | 2.100 | 8.910 | 2.100 |
Rmerge | 0.070 | 0.026 | 0.861 |
Number of reflections | 13460 | ||
<I/σ(I)> | 16.6 | ||
Completeness [%] | 99.8 | 98.6 | 100 |
Redundancy | 6.7 | 6.2 | 7.1 |
CC(1/2) | 0.999 | 0.999 | 0.858 |
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%) |