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 |