5AME
Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening)
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 | 2014-08-28 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.554, 56.537, 101.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.059 - 1.578 |
| R-factor | 0.1826 |
| Rwork | 0.181 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE MODEL |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.296 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.060 | 1.620 |
| High resolution limit [Å] | 1.580 | 1.580 |
| Rmerge | 0.040 | 0.760 |
| Number of reflections | 44164 | |
| <I/σ(I)> | 21.8 | 2.3 |
| Completeness [%] | 98.7 | 97.1 |
| Redundancy | 6.7 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 293 | 0.1M BIS-TRIS PH 6.2 , 31% PEG3350, 293 K, 12 HOURS |
