5L98
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 4
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 | 80.503, 96.394, 57.613 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.197 - 2.263 |
| R-factor | 0.2063 |
| Rwork | 0.204 |
| R-free | 0.23410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ir5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.111 |
| 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] | 48.200 | 48.200 | 2.340 |
| High resolution limit [Å] | 2.260 | 9.050 | 2.260 |
| Rmerge | 0.068 | 0.029 | 0.438 |
| Rmeas | 0.075 | ||
| Rpim | 0.030 | ||
| Total number of observations | 66170 | ||
| Number of reflections | 10776 | ||
| <I/σ(I)> | 17 | ||
| Completeness [%] | 99.7 | 99.2 | 98.5 |
| Redundancy | 6.1 | 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%) |
