5MGK
Crystal Structure of BAZ2A bromodomain in complex with 4-propionyl-pyrrole derivative 2
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 | P 31 2 1 |
| Unit cell lengths | 95.239, 95.239, 32.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.174 - 2.301 |
| R-factor | 0.2055 |
| Rwork | 0.203 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lz2 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.703 |
| 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] | 47.620 | 47.620 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.191 | 0.054 | 1.132 |
| Rmeas | 0.200 | ||
| Rpim | 0.061 | ||
| Total number of observations | 85087 | ||
| Number of reflections | 7850 | ||
| <I/σ(I)> | 11 | ||
| Completeness [%] | 100.0 | 99.5 | 99.9 |
| Redundancy | 10.8 | 10.4 | 11.3 |
| CC(1/2) | 0.996 | 0.998 | 0.877 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2 M MgCl2 |
