4XYA
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 | 2014-11-05 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.242, 44.373, 79.015 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.510 - 2.050 |
| R-factor | 0.1496 |
| Rwork | 0.147 |
| R-free | 0.20680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.652 |
| Data reduction software | PROTEUM PLUS (2008/2) |
| Data scaling software | PROTEUM PLUS (2008/2) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.370 | 44.370 | 2.090 |
| High resolution limit [Å] | 2.050 | 5.870 | 2.050 |
| Rmerge | 0.080 | 0.051 | 0.235 |
| Total number of observations | 42017 | ||
| Number of reflections | 8708 | 436 | 366 |
| <I/σ(I)> | 12.37 | 25.94 | 4.32 |
| Completeness [%] | 99.9 | 98.6 | 99.7 |
| Redundancy | 4.73 | 8.26 | 3.05 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 8.5, 0.2M sodium sulfate |
