6WU8

Structure of human SHP2 in complex with inhibitor IACS-13909

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	PIXEL
Collection date	2016-06-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.115830
Spacegroup name	P 21 21 21
Unit cell lengths	54.671, 83.203, 217.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.129 - 2.400
R-factor	0.2126
Rwork	0.209
R-free	0.27040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2shp
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (v1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.130	42.130	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.202	0.068	1.622
Rmeas	0.212	0.072	1.709
Rpim	0.064	0.022	0.523
Total number of observations	395923	9143	37695
Number of reflections	37950	875	3726
<I/σ(I)>	8.1	20	1.8
Completeness [%]	95.3	99.2	90.6
Redundancy	10.4	10.4	10.1
CC(1/2)	0.992	0.998	0.405

Crystallization Conditions

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