4NQM
Crystal Structure of the first bromodomain of human BRD4 in complex with a triazolo-phthalazine ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-10-21 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54180 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.510, 46.570, 62.380 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.860 - 1.580 |
R-factor | 0.1696 |
Rwork | 0.168 |
R-free | 0.20250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.666 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.860 | 28.860 | 1.660 |
High resolution limit [Å] | 1.580 | 4.980 | 1.580 |
Rmerge | 0.049 | 0.026 | 0.439 |
Number of reflections | 18694 | ||
<I/σ(I)> | 15.7 | 36.4 | 2 |
Completeness [%] | 98.7 | 99.5 | 98.7 |
Redundancy | 3.9 | 3.7 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M SPG pH 8.0, 60.0% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277K |