5L96
Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-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 | 2016-02-20 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.884, 96.805, 57.901 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.429 - 2.150 |
| R-factor | 0.1921 |
| Rwork | 0.190 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ir5 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.932 |
| 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] | 42.480 | 42.480 | 2.220 |
| High resolution limit [Å] | 2.150 | 8.870 | 2.150 |
| Rmerge | 0.069 | 0.032 | 0.435 |
| Rmeas | 0.035 | 0.482 | |
| Rpim | 0.014 | 0.202 | |
| Total number of observations | 1053 | 5774 | |
| Number of reflections | 12723 | ||
| <I/σ(I)> | 13 | 37.7 | 3.1 |
| Completeness [%] | 99.3 | 95.8 | 99.7 |
| Redundancy | 5.1 | 5.1 | 5.3 |
| CC(1/2) | 0.999 | 0.999 | 0.952 |
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%) |
