5MKZ
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 4-chloro-2-methyl-5-(((3-methylthiophen-2-yl)methyl)amino)pyridazin-3(2H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-29 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.594, 44.238, 77.726 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 15.210 - 1.620 |
R-factor | 0.14332 |
Rwork | 0.142 |
R-free | 0.16942 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.291 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.240 | 1.700 |
High resolution limit [Å] | 1.620 | 1.620 |
Rmerge | 0.026 | 0.106 |
Number of reflections | 16730 | |
<I/σ(I)> | 34.8 | 10.4 |
Completeness [%] | 97.3 | 83.9 |
Redundancy | 4.1 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium nitrate 0.1 M Bis Tris propane pH 6.5 20% (w/v) PEG 3350 |