4I0T
Crystal structure of spleen tyrosine kinase complexed with 2-(5,6,7,8-Tetrahydro-imidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid tert-butylamide
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 | 39.854, 87.405, 88.867 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.700 - 1.700 |
| R-factor | 0.2359 |
| Rwork | 0.234 |
| R-free | 0.26799 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1xbb |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.797 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.700 | 1.744 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 32809 | |
| <I/σ(I)> | 10.3 | 1.8 |
| Completeness [%] | 98.7 | 98.64 |
| Redundancy | 6.7 | 6.6 |
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 |
