5U9D
Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library
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 | 2016-08-01 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.553, 103.483, 37.839 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.850 - 1.330 |
R-factor | 0.1514 |
Rwork | 0.148 |
R-free | 0.17830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.410 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.850 | 1.538 |
High resolution limit [Å] | 1.330 | 1.330 |
Rmerge | 0.434 | |
Number of reflections | 65295 | |
<I/σ(I)> | 23.8 | 5.03 |
Completeness [%] | 99.7 | 99.5 |
Redundancy | 7.9 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | Polyethylene glycols (PEG3350 / PEG5000MME), (NH4)2SO4 and MES buffer at pH6.0-6.7 |