9Y5B
Co-crystal structure of BTK kinase domain with non-covalent inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.476, 104.776, 37.984 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.289 - 1.904 |
| Rwork | 0.190 |
| R-free | 0.22480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.752 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.197 | |
| Number of reflections | 17604 | 22174 |
| <I/σ(I)> | 8.8 | |
| Completeness [%] | 94.6 | |
| Redundancy | 7.8 | |
| CC(1/2) | 0.955 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 10% PEG 20000, 20% PEG MME 550, 0.03 M Sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, and 0.1 M MES/Imidazole pH 6.5 |
