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 |
