8S93
Crystal structure of the PH-TH/kinase complex of Bruton's tyrosine kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.03322 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.376, 77.383, 82.323 |
| Unit cell angles | 90.00, 97.98, 90.00 |
Refinement procedure
| Resolution | 19.710 - 2.100 |
| R-factor | 0.2006 |
| Rwork | 0.198 |
| R-free | 0.24650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.489 |
| 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] | 81.527 | 2.197 |
| High resolution limit [Å] | 2.001 | 2.001 |
| Rmerge | 0.134 | 0.803 |
| Rmeas | 0.156 | |
| Rpim | 0.079 | 0.514 |
| Number of reflections | 21684 | 1084 |
| <I/σ(I)> | 7.1 | 1.6 |
| Completeness [%] | 67.2 | 13.9 |
| Redundancy | 3.7 | 3.3 |
| CC(1/2) | 0.992 | 0.540 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 277 | 20%PEG3350, 0.1M Bis-Tris, pH5.6, 0.2M magnesium chloride |
