7JVM

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155

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	2015-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	46.292, 212.561, 55.752
Unit cell angles	90.00, 96.72, 90.00

Refinement procedure

Resolution	106.280 - 2.166
R-factor	0.1943
Rwork	0.192
R-free	0.23560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2shp
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BUSTER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.280	2.173
High resolution limit [Å]	2.166	2.166
Rmerge	0.108	0.642
Number of reflections	54438	549
<I/σ(I)>	8.4	2.1
Completeness [%]	96.1	99.5
Redundancy	3.3	3.1
CC(1/2)	0.994	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	17% PEG 3350 and 200 mM ammonium phosphate