7R7D
Structure of human SHP2 in complex with compound 22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-10-29 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.150, 83.280, 218.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.980 - 2.600 |
| R-factor | 0.2066 |
| Rwork | 0.204 |
| R-free | 0.25950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2shp |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.483 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.32) |
| 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] | 49.250 | 49.250 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.187 | 0.077 | 1.170 |
| Rmeas | 0.200 | 0.083 | 1.252 |
| Rpim | 0.070 | 0.031 | 0.431 |
| Total number of observations | 224741 | 6198 | 25000 |
| Number of reflections | 30616 | 886 | 3423 |
| <I/σ(I)> | 7.8 | 14.5 | 1.8 |
| Completeness [%] | 96.0 | 99.5 | 90.3 |
| Redundancy | 7.3 | 7 | 7.3 |
| CC(1/2) | 0.990 | 0.990 | 0.735 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 300 mM potassium formate, 14% w/v PEG3350 |
