5HRX
Crystal structure of the fifth bromodomain of human PB1 in complex with 1-butylisochromeno[3,4-c]pyrazol-5(2H)-one) compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-02 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9207 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.181, 58.420, 105.841 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.210 - 1.730 |
| R-factor | 0.2158 |
| Rwork | 0.214 |
| R-free | 0.25373 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g0j |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.888 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.210 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.051 | 0.893 |
| Number of reflections | 26823 | |
| <I/σ(I)> | 17.3 | 1.8 |
| Completeness [%] | 97.8 | 96.3 |
| Redundancy | 5.6 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M lithium sulfate monohydrate, 0.1 M Tris pH 8.5, 30% PEG4K |
