3PJ3
Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.614, 105.448, 38.121 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.120 - 1.850 |
| R-factor | 0.23424 |
| Rwork | 0.233 |
| R-free | 0.25448 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3pix |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.946 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 24080 | |
| <I/σ(I)> | 8.4 | 1.9 |
| Completeness [%] | 95.0 | 63.1 |
| Redundancy | 5.7 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
