9MUQ

Crystal structure of unbound N-SH2 domain of SHP2 (1AYD conditions)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.19499
Spacegroup name	P 43 21 2
Unit cell lengths	58.470, 58.470, 80.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.340 - 1.800
R-factor	0.2222
Rwork	0.218
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.205
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.340	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.110	6.599
Rmeas	0.112	6.738
Rpim	0.023	1.352
Number of reflections	13578	1321
<I/σ(I)>	13.58	0.53
Completeness [%]	99.6	98.56
Redundancy	23.6	24.4
CC(1/2)	0.999	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	500 nL 20 mg/mL N-SH2 in 10 mM MES pH 5.5, 50 mM KCl; 500 nL 100 mM MES pH 6.0, 2.05 M ammonium sulfate