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 |