4FLP
Crystal Structure of the first bromodomain of human BRDT in complex with the inhibitor JQ1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 37.400, 57.420, 128.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.840 - 2.230 |
R-factor | 0.21343 |
Rwork | 0.211 |
R-free | 0.25487 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Ensemble of 2RFJ 2oss 2ouo 2grc 2oo1 3dai 3d7c 3dwy |
RMSD bond length | 0.015 |
RMSD bond angle | 1.660 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.400 | 37.400 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.110 | 0.067 | 0.655 |
Number of reflections | 14655 | ||
<I/σ(I)> | 7.2 | 6.9 | 1.1 |
Completeness [%] | 99.5 | 96.4 | 99.9 |
Redundancy | 3.4 | 3 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.1M BisTris propane pH 8.0, 0.15M KSCN, 25% PEG3350, 10% EtGly , VAPOR DIFFUSION, SITTING DROP, temperature 277K |