9U8L

Crystal structure of KRAS-G12D/Y96S 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	39.491, 51.726, 88.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.860 - 1.230
R-factor	0.1542
Rwork	0.153
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.008
RMSD bond angle	1.145
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	1.250
High resolution limit [Å]	1.230	3.340	1.230
Rmerge	0.066	0.035	0.515
Rmeas	0.068	0.037	0.537
Rpim	0.019	0.011	0.151
Total number of observations	665658
Number of reflections	52349	2898	2504
<I/σ(I)>	6.9
Completeness [%]	98.1	99.8	96.4
Redundancy	12.7	11.7	12
CC(1/2)	0.997	0.999	0.933

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