9C43

Crystal structure of GDP-bound KRAS E3K/G12D: Suppressing G12D oncogenicity via second-site E3K 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)	0.9791
Spacegroup name	P 3
Unit cell lengths	85.170, 85.170, 42.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.990 - 1.870
R-factor	0.13253
Rwork	0.131
R-free	0.15979
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.003
RMSD bond angle	1.052
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.990	20.000	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.128	0.085	0.571
Rmeas	0.138	0.092	0.612
Number of reflections	27828	285	2101
<I/σ(I)>	9.5
Completeness [%]	98.6
Redundancy	7
CC(1/2)	0.991	0.993	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2 M (NH4)2SO4; 0.2 NH4NO3