7R7I
Structure of human SHP2 in complex with compound 27
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.180, 83.630, 217.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.780 - 2.850 |
| R-factor | 0.2348 |
| Rwork | 0.232 |
| R-free | 0.29170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2shp |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.540 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX (1.19.1-4122-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.780 | 54.780 | 3.000 |
| High resolution limit [Å] | 2.850 | 9.010 | 2.850 |
| Rmerge | 0.334 | 0.084 | 1.847 |
| Rmeas | 0.365 | 0.095 | 2.015 |
| Rpim | 0.147 | 0.043 | 0.794 |
| Total number of observations | 146700 | 4564 | 21908 |
| Number of reflections | 24328 | 877 | 3469 |
| <I/σ(I)> | 5.8 | 12.8 | 1.8 |
| Completeness [%] | 99.8 | 99 | 99.8 |
| Redundancy | 6 | 5.2 | 6.3 |
| CC(1/2) | 0.947 | 0.900 | 0.391 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 300 mM potassium formate, 14% w/v PEG3350 |
