4XYA
Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-05 |
Detector | APEX II CCD |
Wavelength(s) | 1.5 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.242, 44.373, 79.015 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.510 - 2.050 |
R-factor | 0.1496 |
Rwork | 0.147 |
R-free | 0.20680 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.652 |
Data reduction software | PROTEUM PLUS (2008/2) |
Data scaling software | PROTEUM PLUS (2008/2) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.370 | 44.370 | 2.090 |
High resolution limit [Å] | 2.050 | 5.870 | 2.050 |
Rmerge | 0.080 | 0.051 | 0.235 |
Total number of observations | 42017 | ||
Number of reflections | 8708 | 436 | 366 |
<I/σ(I)> | 12.37 | 25.94 | 4.32 |
Completeness [%] | 99.9 | 98.6 | 99.7 |
Redundancy | 4.73 | 8.26 | 3.05 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 8.5, 0.2M sodium sulfate |