6WS2

Crystal structure of KRAS-K104Q mutant, GDP-bound

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	2019-08-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979180
Spacegroup name	P 3
Unit cell lengths	84.560, 84.560, 88.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.180 - 1.590
R-factor	0.1823
Rwork	0.182
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.005
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.180	44.180	1.690
High resolution limit [Å]	1.590	4.750	1.590
Rmerge	0.076	0.056	0.717
Rmeas	0.085	0.062	0.803
Total number of observations	479681
Number of reflections	94111	3523	15241
<I/σ(I)>	11.33	25.05	2.01
Completeness [%]	99.7	99	99.8
Redundancy	5.097	5.112	5.116
CC(1/2)	0.997	0.997	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.5 and 2 M ammonium sulfate