4PCE
Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-03-28 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.99989 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.590, 44.279, 78.371 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.186 - 1.293 |
R-factor | 0.1379 |
Rwork | 0.137 |
R-free | 0.16370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.084 |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX ((phenix.refine: 1.9_1678)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.279 | 44.279 | 1.360 |
High resolution limit [Å] | 1.293 | 4.090 | 1.293 |
Rmerge | 0.063 | 0.302 | |
Rmeas | 0.089 | ||
Rpim | 0.026 | 0.019 | 0.097 |
Total number of observations | 404141 | 12673 | 47814 |
Number of reflections | 33222 | ||
<I/σ(I)> | 21.2 | 33.3 | 10.2 |
Completeness [%] | 99.1 | 99.9 | 93.9 |
Redundancy | 12.2 | 10.6 | 10.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.2M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol |