9EJS
Bruton's tyrosine kinase with mutations in the activation loop in complex with compound PTI52
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 | 106.632, 44.135, 108.002 |
| Unit cell angles | 90.00, 117.61, 90.00 |
Refinement procedure
| Resolution | 19.990 - 2.260 |
| R-factor | 0.1935 |
| Rwork | 0.191 |
| R-free | 0.24630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.508 |
| 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] | 34.160 | 2.350 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 1.653 | |
| Rmeas | 1.835 | |
| Number of reflections | 32319 | 3542 |
| <I/σ(I)> | 4.25 | 0.86 |
| Completeness [%] | 65.3 | 2.49 |
| Redundancy | 5.2 | 5.4 |
| CC(1/2) | 0.976 | 0.330 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | Sodium citrate tribasic dihydrate pH 5.5, 16% w/v Polyethylene glycol 8,000 |
