6BN5
Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor JLR-2
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 | 2016-06-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.190, 212.234, 55.472 |
| Unit cell angles | 90.00, 96.23, 90.00 |
Refinement procedure
| Resolution | 22.380 - 2.220 |
| R-factor | 0.2389 |
| Rwork | 0.236 |
| R-free | 0.29170 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5i6v |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 212.234 | 2.225 |
| High resolution limit [Å] | 2.218 | 2.218 |
| Rmerge | 0.161 | 0.790 |
| Number of reflections | 48700 | 519 |
| <I/σ(I)> | 7.1 | 2 |
| Completeness [%] | 93.2 | 96.3 |
| Redundancy | 3.2 | 2.8 |
| CC(1/2) | 0.633 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.6 | 298.15 | 100 mM Tris pH 8.6, 20% PEG 3350, 1 mM TCEP |
