9EJJ
Bruton's tyrosine kinase in complex with compound PTI55
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X17B1 |
| Synchrotron site | NSLS |
| Beamline | X17B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920153 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.061, 44.660, 120.400 |
| Unit cell angles | 90.00, 101.83, 90.00 |
Refinement procedure
| Resolution | 19.830 - 2.030 |
| R-factor | 0.2253 |
| Rwork | 0.225 |
| R-free | 0.24220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.362 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.640 | 2.100 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.213 | 1.512 |
| Rmeas | 0.237 | 1.677 |
| Rpim | 0.102 | 0.714 |
| Number of reflections | 37959 | 3416 |
| <I/σ(I)> | 5.2 | 1 |
| Completeness [%] | 85.7 | 19.44 |
| Redundancy | 5.3 | 5.4 |
| CC(1/2) | 0.990 | 0.345 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M NaCitrate pH 5.5, 18% PEG3350 |
