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