8WX7
Crystal structure of SHP2 in complex with JAB-3186
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NFPSS BEAMLINE BL19U1 |
| Synchrotron site | NFPSS |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97893 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.711, 211.121, 55.839 |
| Unit cell angles | 90.00, 95.83, 90.00 |
Refinement procedure
| Resolution | 49.210 - 2.020 |
| R-factor | 0.19729 |
| Rwork | 0.195 |
| R-free | 0.24599 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.474 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.090 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.097 | 0.513 |
| Number of reflections | 68653 | 6645 |
| <I/σ(I)> | 12.4 | |
| Completeness [%] | 99.1 | 96.8 |
| Redundancy | 3.1 | |
| CC(1/2) | 0.973 | 0.717 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M HEPES pH 7.5, 0.2 M ammonium sulphate, 28 % w/v PEG3350 |
