3PIX
Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.028, 104.430, 37.953 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.960 - 1.850 |
Rwork | 0.227 |
R-free | 0.26561 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k2p |
RMSD bond length | 0.007 |
RMSD bond angle | 1.086 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
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 | 22572 | |
<I/σ(I)> | 13.7 | 2.1 |
Completeness [%] | 92.6 | 63.2 |
Redundancy | 5.2 | 3.6 |
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 |