9XZ2
Crystal structure of BTK kinase domain bound to a tirabrutinib analog with an acrylamide warhead
This is a non-PDB format compatible entry.
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 | 2025-06-24 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 31 |
| Unit cell lengths | 106.554, 106.554, 46.383 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 53.280 - 2.480 |
| R-factor | 0.2405 |
| Rwork | 0.233 |
| R-free | 0.28140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.616 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419+SVN) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.280 | 2.497 |
| High resolution limit [Å] | 2.480 | 2.489 |
| Rmerge | 0.150 | 1.236 |
| Rmeas | 0.154 | 1.426 |
| Rpim | 0.035 | 0.701 |
| Number of reflections | 20727 | 213 |
| <I/σ(I)> | 13.6 | 1.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 16.8 | 4 |
| CC(1/2) | 0.998 | 0.379 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG4000, 0.1M Sodium Citrate |
