8RZY

A fragment-based inhibitor of SHP2

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.97242
Spacegroup name	P 1 21 1
Unit cell lengths	45.813, 211.913, 55.539
Unit cell angles	90.00, 96.49, 90.00

Refinement procedure

Resolution	45.560 - 1.910
R-factor	0.17801
Rwork	0.176
R-free	0.22010
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.314
Data reduction software	XDS (5.8.0232)
Data scaling software	Aimless

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	1.930
High resolution limit [Å]	1.910	1.910
Rmeas	0.047	0.933
Number of reflections	79049	1911
<I/σ(I)>	11.7	1.6
Completeness [%]	97.5	91.6
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.5M K formate 15% PEG 3350 0.1M pH=8 Bis-Tris propane/HCl