6E4F
Crystal structure of ARQ 531 in complex with the kinase domain of BTK
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-10-03 |
Detector | DECTRIS PILATUS3 X 1M |
Wavelength(s) | 0.9760 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.485, 104.422, 38.089 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 8.000 - 1.150 |
Rwork | 0.131 |
R-free | 0.15021 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.516 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.360 | 1.120 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.061 | 0.547 |
Number of reflections | 113726 | |
<I/σ(I)> | 13.3 | |
Completeness [%] | 96.4 | |
Redundancy | 5.2 | |
CC(1/2) | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 0.2M imidazole pH 7.0 16% (w/v) PEG 4000 12.5% ethylene glycol |