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 |
