4I0S
Crystal structure of spleen tyrosine kinase complexed with 2-(6-Chloro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.797, 85.341, 90.212 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.110 - 1.980 |
R-factor | 0.21799 |
Rwork | 0.217 |
R-free | 0.23560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1xbb |
RMSD bond length | 0.007 |
RMSD bond angle | 0.929 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.110 | 2.050 |
High resolution limit [Å] | 1.980 | 1.980 |
Number of reflections | 22348 | |
<I/σ(I)> | 17.6 | 2.9 |
Completeness [%] | 99.5 | 100 |
Redundancy | 4.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 283 | 28% PEG4000, 0.2 M ammonium sulfate, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 283K |