4XY9
Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-10 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.915, 44.229, 79.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.790 - 1.830 |
| R-factor | 0.1598 |
| Rwork | 0.157 |
| R-free | 0.20610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.660 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | PROTEUM PLUS |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.230 | 44.230 | 1.870 |
| High resolution limit [Å] | 1.830 | 5.220 | 1.830 |
| Rmerge | 0.064 | 0.065 | 0.202 |
| Number of reflections | 12065 | 605 | 578 |
| <I/σ(I)> | 16.98 | 61.7 | 2.09 |
| Completeness [%] | 100.0 | 99.8 | 99.8 |
| Redundancy | 5.15 | 7.02 | 3.61 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.20M NaNO3, 20.0% PEG 3350, 10.0% EtGly |
