9U99

Crystal structure of KRAS-G12D/E62K 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	2024-01-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	58.660, 80.397, 213.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.200 - 2.500
R-factor	0.1915
Rwork	0.189
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.010
RMSD bond angle	1.293
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.240	0.120	1.060
Rmeas	0.251	0.126	1.130
Rpim	0.071	0.037	0.379
Total number of observations	421634
Number of reflections	35825	1987	1683
<I/σ(I)>	4
Completeness [%]	99.6	100	94.4
Redundancy	11.8	11.5	7.9
CC(1/2)	0.977	0.979	0.699

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