5EHR

Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP099

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	2012-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	46.190, 213.790, 55.890
Unit cell angles	90.00, 96.88, 90.00

Refinement procedure

Resolution	24.890 - 1.700
R-factor	0.1961
Rwork	0.195
R-free	0.22070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2shp
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Refinement software	BUSTER (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	213.790	1.790
High resolution limit [Å]	1.700	5.370	1.700
Rmerge		0.019	0.373
Rmeas	0.048
Rpim	0.026	0.014	0.318
Total number of observations	371305	12518	35595
Number of reflections	114992
<I/σ(I)>	17.5	47.8	2.4
Completeness [%]	97.8	98.2	87.3
Redundancy	3.2	3.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	17% PEG3350, 200mM Ammonium Phosphate