8WB1

Crystal Structure of small molecule KN2H covalently bound to K-Ras(G12D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	40.099, 51.955, 90.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.980 - 1.720
R-factor	0.1934
Rwork	0.192
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.204
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.720	3.710	1.720
Rmerge	0.115	0.090	0.561
Rmeas	0.121	0.094	0.593
Rpim	0.036	0.028	0.191
Total number of observations	251226
Number of reflections	21135	2276	2048
<I/σ(I)>	7.2
Completeness [%]	99.8	99.7	98.7
Redundancy	11.9	11	9.3
CC(1/2)	0.995	0.995	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.06M citric acid, 0.04M bis-tris propane, pH 4.1, 16% w/v peg3350