9EJX
Bruton's tyrosine kinase with mutations in the activation loop in complex with compound PTI42
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 61 |
| Unit cell lengths | 107.489, 107.489, 45.611 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.340 - 2.860 |
| R-factor | 0.2636 |
| Rwork | 0.262 |
| R-free | 0.29580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.895 |
| 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] | 32.580 | 3.600 |
| High resolution limit [Å] | 2.860 | 2.860 |
| Rmerge | 0.148 | 1.194 |
| Rmeas | 0.153 | 1.235 |
| Rpim | 0.039 | 0.315 |
| Number of reflections | 7120 | 3507 |
| <I/σ(I)> | 11.58 | 2.5 |
| Completeness [%] | 97.8 | 95.54 |
| Redundancy | 15.5 | 15.3 |
| CC(1/2) | 0.999 | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Sodium citrate tribasic dihydrate pH 5.5, 18% w/v Polyethylene glycol 8,000 |
