9C3Q

Crystal structure of GDP-bound KRAS G12D/R41Q: Suppressing G12D oncogenicity via second-site R41Q 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	2019-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	.9791
Spacegroup name	P 21 21 21
Unit cell lengths	41.296, 59.071, 64.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.670 - 1.220
R-factor	0.1769
Rwork	0.176
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.860	64.860	1.240
High resolution limit [Å]	1.220	6.670	1.220
Rmerge	0.059	0.039	0.579
Rmeas	0.062	0.041	0.624
Rpim	0.018	0.012	0.224
Total number of observations	559635	3808	13333
Number of reflections	47616	365	1874
<I/σ(I)>	21.8	50.6	2.5
Completeness [%]	98.5	99.9	79.5
Redundancy	11.8	10.4	7.1
CC(1/2)	0.999	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% PEG MME 2K; 0.1 M KSCN