5AMF
Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (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 | 55.550, 56.330, 101.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.275 - 1.750 |
R-factor | 0.1774 |
Rwork | 0.175 |
R-free | 0.21260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IN-HOUSE MODEL |
RMSD bond length | 0.019 |
RMSD bond angle | 1.655 |
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] | 49.280 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.060 | 0.700 |
Number of reflections | 32740 | |
<I/σ(I)> | 19.9 | 2.7 |
Completeness [%] | 99.4 | 99.6 |
Redundancy | 6.7 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.2 | 293 | 0.1M BIS-TRIS PH 7.0 , 30% PEG3350, 293 K, 12 HOURS |