9U95

Crystal structure of KRAS-G12D/Q99L 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	2023-10-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	53.889, 59.001, 123.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.910 - 1.750
R-factor	0.173
Rwork	0.172
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.010
RMSD bond angle	1.328
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.064	0.046	0.294
Rmeas	0.067	0.049	0.308
Rpim	0.019	0.016	0.090
Total number of observations	516347
Number of reflections	39858	2219	1923
<I/σ(I)>	7.1
Completeness [%]	97.9	99.4	95.2
Redundancy	13	11.9	11.4
CC(1/2)	0.986	0.942	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M SPG buffer pH 4.0, 25% (w/v) PEG 1500