7JVN
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Compound 24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-08-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.090, 214.736, 55.840 |
| Unit cell angles | 90.00, 97.09, 90.00 |
Refinement procedure
| Resolution | 107.370 - 1.917 |
| R-factor | 0.1827 |
| Rwork | 0.181 |
| R-free | 0.21400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2shp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7 (19-MAR-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 214.736 | 214.736 | 2.020 |
| High resolution limit [Å] | 1.917 | 6.060 | 1.920 |
| Rmerge | 0.038 | 0.475 | |
| Rmeas | 0.107 | 0.053 | 0.646 |
| Rpim | 0.057 | 0.029 | 0.344 |
| Total number of observations | 281714 | 8891 | 41194 |
| Number of reflections | 82027 | 2648 | 11928 |
| <I/σ(I)> | 9.5 | 24.3 | 2.2 |
| Completeness [%] | 99.9 | 99.7 | 99.9 |
| Redundancy | 3.4 | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 17% PEG 3350 and 200 mM ammonium phosphate |
