9C3Z

Crystal structure of GDP-bound KRAS G12D/G60R: Suppressing G12D oncogenicity via second-site G60R mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	.9791
Spacegroup name	P 3
Unit cell lengths	84.540, 84.540, 41.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.270 - 1.800
R-factor	0.12629
Rwork	0.123
R-free	0.17394
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.007
RMSD bond angle	1.626
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.101	0.064	0.817
Rmeas	0.110	0.069	0.885
Number of reflections	30789	347	2279
<I/σ(I)>	11.87
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.995	0.997	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Lithium acetate, 2.2 M Ammonium sulfate