5XZR
The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 41.280, 55.750, 219.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.863 - 2.800 |
R-factor | 0.2424 |
Rwork | 0.240 |
R-free | 0.28090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2shp |
RMSD bond length | 0.002 |
RMSD bond angle | 0.659 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_2650) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.863 | 19.863 | 2.870 |
High resolution limit [Å] | 2.800 | 12.520 | 2.800 |
Rmerge | 0.170 | 0.092 | 0.582 |
Rmeas | 0.202 | 0.108 | 0.690 |
Number of reflections | 24013 | 282 | 1771 |
<I/σ(I)> | 5.27 | 10.75 | 1.63 |
Completeness [%] | 99.5 | 98.9 | 99.7 |
Redundancy | 3.452 | 3.599 | 3.388 |
CC(1/2) | 0.978 | 0.986 | 0.789 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.2 M Sodium formate, 0.1 M Bicine pH 8.5, 15% w/v PEG 5000MME |