8FF0
Structure of BTK kinase domain with the second-generation inhibitor tirabrutinib
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 X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 61 |
| Unit cell lengths | 108.187, 108.187, 45.172 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.410 - 2.600 |
| R-factor | 0.2423 |
| Rwork | 0.241 |
| R-free | 0.26670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.805 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.410 | 2.705 |
| High resolution limit [Å] | 2.600 | 2.603 |
| Rmerge | 0.064 | |
| Rmeas | 0.068 | |
| Rpim | 0.022 | 0.685 |
| Number of reflections | 8801 | 440 |
| <I/σ(I)> | 17.2 | 1.1 |
| Completeness [%] | 93.5 | 44 |
| Redundancy | 9.9 | 9.9 |
| CC(1/2) | 0.999 | 0.455 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 16% PEG 8000 and 0.1M sodium citrate |
