4OT6
Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-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 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.825, 105.389, 38.240 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.490 - 2.050 |
R-factor | 0.21936 |
Rwork | 0.216 |
R-free | 0.27788 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3pix |
RMSD bond length | 0.012 |
RMSD bond angle | 1.436 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.8.0048) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.490 | 2.100 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 18568 | |
<I/σ(I)> | 4.8 | 1.81 |
Completeness [%] | 95.7 | 95.97 |
Redundancy | 4.1 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |