3H3C
Crystal structure of PYK2 in complex with Sulfoximine-substituted trifluoromethylpyrimidine analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-11-20 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.281, 92.830, 42.843 |
| Unit cell angles | 90.00, 92.64, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.22484 |
| Rwork | 0.222 |
| R-free | 0.27324 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.629 |
| 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] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.081 | 0.496 |
| Number of reflections | 19055 | |
| <I/σ(I)> | 10.1 | 2.03 |
| Redundancy | 2.8 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 295 | 0.2M MgCl2, 20-27% PEG3350, 1mM TCEP, 0.1M bis-Tris, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
