7R7L
Structure of human SHP2 in complex with compound 30
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 | 2018-06-20 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.550, 83.450, 218.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.530 - 3.000 |
| R-factor | 0.2448 |
| Rwork | 0.242 |
| R-free | 0.28630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ehr |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.476 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.1) |
| Refinement software | PHENIX (1.19.1-4122-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.530 | 49.530 | 3.180 |
| High resolution limit [Å] | 3.000 | 9.000 | 3.000 |
| Rmerge | 1.246 | 0.131 | 4.756 |
| Rmeas | 1.296 | 0.137 | 4.947 |
| Rpim | 0.354 | 0.039 | 1.346 |
| Total number of observations | 283268 | 10322 | 45695 |
| Number of reflections | 21216 | 898 | 3349 |
| <I/σ(I)> | 3.1 | 8.5 | 0.9 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 13.4 | 11.5 | 13.6 |
| CC(1/2) | 0.891 | 0.997 | 0.334 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 300 mM potassium formate, 14% w/v PEG3350 |
