5D3N
First bromodomain of BRD4 bound to inhibitor XD40
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-01-18 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.080, 43.500, 79.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.550 - 2.150 |
| R-factor | 0.21102 |
| Rwork | 0.208 |
| R-free | 0.23496 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.322 |
| 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] | 43.500 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.081 | 0.512 |
| Number of reflections | 9604 | |
| <I/σ(I)> | 9.5 | 2.4 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Tacsimate |
