9U8U

Crystal structure of KRAS-G12D/Q61H 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	39.703, 51.936, 88.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.540 - 1.320
R-factor	0.1563
Rwork	0.155
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.007
RMSD bond angle	1.088
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	1.340
High resolution limit [Å]	1.320	3.580	1.320
Rmerge	0.105	0.073	0.632
Rmeas	0.109	0.076	0.673
Rpim	0.031	0.022	0.226
Total number of observations	525828
Number of reflections	44163	2415	2127
<I/σ(I)>	6.7
Completeness [%]	99.9	100	98.2
Redundancy	11.9	11.5	8.6
CC(1/2)	0.988	0.991	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2 M Ammonium chloride, 0.1 M Sodium acetate pH 5.0, 20% (w/v) PEG 6000