9U8T

Crystal structure of KRAS-G12D/R68M mutant in complex with MRTX-1133

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	39.513, 51.839, 88.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.590 - 1.400
R-factor	0.1586
Rwork	0.157
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.007
RMSD bond angle	1.100
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.083	0.073	0.340
Rmeas	0.086	0.077	0.356
Rpim	0.025	0.023	0.104
Number of reflections	36271	2009	1771
<I/σ(I)>	8.4
Completeness [%]	99.3	100	98.8
Redundancy	12.7	11.7	11.7
CC(1/2)	1.000	0.991	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Sodium chloride, 0.1 M Sodium acetate, pH5.0, 20% (w/v) PEG 6000