5EGU
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-11-14 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.541790 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 69.686, 83.612, 107.391 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.180 - 2.210 |
R-factor | 0.18724 |
Rwork | 0.185 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.018 |
RMSD bond angle | 1.832 |
Data reduction software | XDS (17 jun 2015) |
Data scaling software | XDS (17 jun 2015) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.350 |
High resolution limit [Å] | 2.200 | 2.210 |
Rmerge | 0.104 | 0.480 |
Number of reflections | 59187 | |
<I/σ(I)> | 13.15 | 3.44 |
Completeness [%] | 97.8 | 95.2 |
Redundancy | 4.63 | 4.52 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 292 | Ratio 1:1 (protein:precipitant). 25 mg/mL BRD4_BD1 protein. 1.0 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.2M Ammonium sulfate, 0.1M Tris pH 8.5, 25% PEG3350. Cryoprotectant : 10% ethylene glycol. |