8B5Y

SHP2 in complex with allosteric imidazopyrazine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-07
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.999983
Spacegroup name	P 1 21 1
Unit cell lengths	51.908, 190.263, 57.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.130 - 1.830
R-factor	0.1784
Rwork	0.177
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nwf 4nwg
RMSD bond length	0.012
RMSD bond angle	1.561
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.130	1.455
High resolution limit [Å]	1.450	1.450
Rmerge	0.185
Rpim	0.147
Number of reflections	97403	6235
<I/σ(I)>	4.6
Completeness [%]	96.0	87.6
Redundancy	2.3	1.9
CC(1/2)	0.779	0.022

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	21.00 %w/v PEG 3350, 0.30 M K Form