8FD9
Structure of BTK kinase domain with the second-generation inhibitor acalabrutinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-07 |
Detector | DECTRIS EIGER2 S 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.921, 50.310, 123.483 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.740 - 1.700 |
R-factor | 0.1887 |
Rwork | 0.187 |
R-free | 0.22760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.474 |
Data reduction software | autoPROC |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.591 | 1.745 |
High resolution limit [Å] | 1.626 | 1.626 |
Rmerge | 0.148 | 1.276 |
Rmeas | 0.162 | |
Rpim | 0.064 | 0.582 |
Number of reflections | 28343 | 1418 |
<I/σ(I)> | 1.2 | 1.5 |
Completeness [%] | 82.2 | 21.8 |
Redundancy | 5.5 | 5.4 |
CC(1/2) | 0.996 | 0.499 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.5 | 277 | 20% PEG 3350, 0.1M Bis-tris propane, pH 6.5 and 0.2M sodium bromide |