9ME3
Bruton's tyrosine kinase with mutations in the activation loop in complex with compound P301390
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 | 107.630, 107.630, 45.276 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.340 - 3.050 |
| R-factor | 0.2281 |
| Rwork | 0.225 |
| R-free | 0.28790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.946 |
| 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] | 34.646 | 3.116 |
| High resolution limit [Å] | 3.048 | 3.048 |
| Rmerge | 0.277 | 0.274 |
| Rmeas | 0.280 | 0.283 |
| Rpim | 0.043 | 0.072 |
| Number of reflections | 5760 | 289 |
| <I/σ(I)> | 13 | 0.9 |
| Completeness [%] | 98.4 | 81.4 |
| Redundancy | 42.4 | 22.1 |
| CC(1/2) | 0.997 | 0.428 |
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 |
