5LUU
Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment
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 | 2011-05-27 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.750, 44.210, 78.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.460 - 1.610 |
R-factor | 0.1709 |
Rwork | 0.169 |
R-free | 0.20600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.496 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 21.463 | 21.463 | 1.700 |
High resolution limit [Å] | 1.610 | 5.090 | 1.610 |
Rmerge | 0.033 | 0.570 | |
Rmeas | 0.073 | ||
Rpim | 0.034 | ||
Total number of observations | 78381 | ||
Number of reflections | 17508 | ||
<I/σ(I)> | 13.3 | 11 | 1.3 |
Completeness [%] | 99.4 | 98.6 | 96.1 |
Redundancy | 4.5 | 4.2 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M Na2SO4 0.1M BTProp pH 8.5 20% PEG3350 10% EtGly |