4RDD
Co-crystal structure of SHP2 in complex with a Cefsulodin derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.638, 75.274, 48.046 |
| Unit cell angles | 90.00, 99.11, 90.00 |
Refinement procedure
| Resolution | 32.851 - 1.601 |
| R-factor | 0.1765 |
| Rwork | 0.175 |
| R-free | 0.20110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.098 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.077 | 0.666 |
| <I/σ(I)> | 22.065 | 1.504 |
| Completeness [%] | 97.3 | 80 |
| Redundancy | 3.4 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.4 | 293 | 20% PEG3350, 33 mM citric acid, 67 mM BIS-TRIS propane, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
