5MGE
Crystal structure of BAZ2B bromodomain in complex with 1-methylpyridine derivative 1
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 | 2016-07-08 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.00 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 79.949, 96.753, 57.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.376 - 1.950 |
R-factor | 0.1823 |
Rwork | 0.180 |
R-free | 0.21830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ir5 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.996 |
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] | 48.380 | 48.380 | 2.000 |
High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
Rmerge | 0.077 | 0.031 | 0.785 |
Rmeas | 0.034 | 0.842 | |
Rpim | 0.012 | 0.302 | |
Total number of observations | 1363 | 8953 | |
Number of reflections | 16759 | ||
<I/σ(I)> | 14.1 | 39.7 | 2.2 |
Completeness [%] | 99.9 | 99.4 | 99.7 |
Redundancy | 7.2 | 6.6 | 7.7 |
CC(1/2) | 0.999 | 0.999 | 0.930 |
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%) |