8CBH
SHP2 in complex with a novel allosteric inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.999987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.888, 215.966, 55.829 |
| Unit cell angles | 90.00, 95.11, 90.00 |
Refinement procedure
| Resolution | 107.980 - 2.240 |
| R-factor | 0.21707 |
| Rwork | 0.216 |
| R-free | 0.26379 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.518 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 107.983 | 2.485 |
| High resolution limit [Å] | 2.236 | 2.236 |
| Number of reflections | 34069 | 1703 |
| <I/σ(I)> | 8.4 | |
| Completeness [%] | 90.3 | |
| Redundancy | 4.4 | |
| CC(1/2) | 0.996 | 0.587 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293.15 | 14.00 %w/v PEG 3350, 0.20 M NH4 Acetate, 0.10 M Tris pH=9.00 |
