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 |