9MQ5

Crystal structure SHP2 tandem SH2 domains in complex with PZR doubly tyrosine phosphorylated ITIM peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	C 1 2 1
Unit cell lengths	70.960, 30.130, 115.690
Unit cell angles	90.00, 104.77, 90.00

Refinement procedure

Resolution	34.310 - 1.700
R-factor	0.2052
Rwork	0.204
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.909
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	XSCALE (VERSION Jun 30, 2023)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.310	34.310	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.127	0.099	1.587
Rmeas	0.131	0.102	1.633
Rpim	0.031
Number of reflections	26508	2793	2613
<I/σ(I)>	12.06
Completeness [%]	99.7
Redundancy	17.6
CC(1/2)	0.997	0.996	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	25% w/v Polyethylene glycol 3,350, 0.1 M Lithium Acetate, 0.1 M Bis-Tris pH 6.5