9C3R

Crystal structure of GDP-bound KRAS G12D/V45E: Suppressing G12D oncogenicity via second-site V45E 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	2019-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	.9791
Spacegroup name	P 3
Unit cell lengths	84.871, 84.871, 41.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	73.500 - 2.200
R-factor	0.17164
Rwork	0.170
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.003
RMSD bond angle	1.167
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.500	73.500	2.250
High resolution limit [Å]	2.200	9.820	2.200
Rmerge	0.151	0.051	1.075
Rmeas	0.175	0.059	1.242
Number of reflections	16944	194	1227
<I/σ(I)>	8.78
Completeness [%]	99.6
Redundancy	4
CC(1/2)	0.987	0.996	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Potassium Iodide, 2.2 M Ammonium Sulfate