9U8J

Crystal structure of KRAS-G12D/Y96D 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	39.682, 52.136, 88.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.580 - 1.340
R-factor	0.1598
Rwork	0.159
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rpz
RMSD bond length	0.007
RMSD bond angle	1.108
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	1.360
High resolution limit [Å]	1.340	3.640	1.340
Rmerge	0.166	0.148	0.384
Rmeas	0.173	0.154	0.403
Rpim	0.048	0.044	0.118
Total number of observations	520268
Number of reflections	41562	2299	2002
<I/σ(I)>	9.8
Completeness [%]	98.9	100	96.9
Redundancy	12.5	11.7	11
CC(1/2)	0.975	0.983	0.956

Crystallization Conditions

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