9U97

Crystal structure of KRAS-G12D/G13D 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	2024-09-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	C 2 2 21
Unit cell lengths	51.299, 78.904, 86.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.120 - 1.790
R-factor	0.1854
Rwork	0.183
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.009
RMSD bond angle	1.321
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	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.164	0.122	0.912
Rmeas	0.175	0.132	0.983
Rpim	0.061	0.048	0.360
Total number of observations	142783
Number of reflections	16783	927	778
<I/σ(I)>	5.2
Completeness [%]	99.5	100	93.4
Redundancy	8.5	8	7
CC(1/2)	0.976	0.970	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M SPG buffer pH 5.0, 25% (w/v) PEG 1500