7R75

Structure of human SHP2 in complex with compound 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115867
Spacegroup name	P 2 21 21
Unit cell lengths	39.620, 53.350, 215.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.960 - 2.830
R-factor	0.2283
Rwork	0.225
R-free	0.28890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2shp
RMSD bond length	0.002
RMSD bond angle	0.466
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.19.1-4122-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.960	53.960	2.980
High resolution limit [Å]	2.830	8.940	2.830
Rmerge	0.200	0.061	1.158
Rmeas	0.216	0.064	1.252
Rpim	0.079	0.021	0.466
Total number of observations	71394	3587	9826
Number of reflections	10445	450	1447
<I/σ(I)>	8	21.9	1.7
Completeness [%]	89.3	99.9	87.9
Redundancy	6.8	8	6.8
CC(1/2)	0.990	0.998	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	300 mM potassium formate, 14% w/v PEG3350