5D24
First bromodomain of BRD4 bound to inhibitor XD26
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-24 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.910, 42.680, 78.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.200 - 1.650 |
| R-factor | 0.17606 |
| Rwork | 0.173 |
| R-free | 0.20190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | BRD4(1) |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.466 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.200 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.054 | 0.502 |
| Number of reflections | 21647 | |
| <I/σ(I)> | 13.1 | 3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 5.2 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | ammonium acetate, (+/-)-2-Methyl-2,4-methylpentanediol, Bis-tris |
