5A5S
NN-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 5-5-methoxypyridin-3-yl-3- methyl-8-piperidin-4-ylamino-1,2-dihydro-1,7-naphthyridin-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-17 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.390, 49.390, 59.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.930 - 1.360 |
| R-factor | 0.20921 |
| Rwork | 0.209 |
| R-free | 0.21779 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.970 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.390 | 1.440 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.060 | 0.100 |
| Number of reflections | 24744 | |
| <I/σ(I)> | 12.6 | 7.6 |
| Completeness [%] | 98.1 | 98.9 |
| Redundancy | 3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.2NAF, 20% PEG3350 |
