5F2P
Crystal structure of the BRD9 bromodomain in complex with compound 3.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-10 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.924, 125.413, 29.525 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.040 - 1.800 |
R-factor | 0.2042 |
Rwork | 0.203 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hme |
RMSD bond length | 0.008 |
RMSD bond angle | 0.800 |
Data scaling software | Aimless (0.1.29) |
Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 27.040 | 27.040 | 1.970 |
High resolution limit [Å] | 1.800 | 4.420 | 1.800 |
Rmerge | 0.044 | 0.023 | 0.437 |
Rpim | 0.020 | 0.010 | 0.196 |
Total number of observations | 151496 | 12074 | 33679 |
Number of reflections | 25190 | ||
<I/σ(I)> | 20.3 | 57.5 | 3.3 |
Completeness [%] | 99.7 | 99.5 | 99.5 |
Redundancy | 6 | 6.4 | 5.7 |
CC(1/2) | 0.999 | 1.000 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 277 | glycerol ethoxylate, Tris |