9O0S

Crystal structure of KRAS-Q61R mutant, GMPPNP-bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	H 3
Unit cell lengths	69.750, 69.750, 92.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.780 - 1.890
R-factor	0.2009
Rwork	0.198
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	XDS (Jun 30, 2024 BUILT=20241002)
Data scaling software	XSCALE (Jun 30, 2024 BUILT=20241002)
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.780	1.940
High resolution limit [Å]	1.890	1.890
Rmerge	0.073	0.673
Rmeas	0.084	0.808
Number of reflections	12780	904
<I/σ(I)>	11.78	1.8
Completeness [%]	94.4	90.9
Redundancy	4	3.1
CC(1/2)	0.998	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 8000, 20% PEG 400, 100 mM magnesium chloride, 100 mM Tris pH 8.5