9O0N

Crystal structure of GDP-bound wild type KRAS in complex with MRTX1133

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	39.788, 50.801, 90.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.430 - 1.400
R-factor	0.162
Rwork	0.160
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.280
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.800	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.082	1.294
Rpim	0.039	0.687
Number of reflections	37144	1824
<I/σ(I)>	13.9
Completeness [%]	99.9
Redundancy	9.5
CC(1/2)	0.998	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	25% PEG 1500, 30% MPD, 0.1M sodium acetate, pH 4.5