5L99
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 6
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 | 82.009, 96.837, 57.789 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.419 - 2.000 |
| R-factor | 0.1787 |
| Rwork | 0.177 |
| R-free | 0.20380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ir5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.995 |
| 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] | 48.420 | 48.420 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.076 | 0.028 | 0.893 |
| Rmeas | 0.031 | 0.970 | |
| Rpim | 0.012 | 0.375 | |
| Total number of observations | 1227 | 7651 | |
| Number of reflections | 15886 | ||
| <I/σ(I)> | 14.3 | 44.1 | 2.1 |
| Completeness [%] | 99.9 | 99 | 100 |
| Redundancy | 6.2 | 5.8 | 6.6 |
| CC(1/2) | 0.999 | 0.999 | 0.859 |
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%) |
