8G9Q

Tricomplex of Compound-1, KRAS G12C, and CypA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	67.159, 100.689, 47.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.310 - 1.400
R-factor	0.1878
Rwork	0.186
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.773
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.310	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.075	1.026
Rmeas	0.081	1.117
Rpim	0.031	0.434
Number of reflections	63411	6055
<I/σ(I)>	9.31	1
Completeness [%]	98.0	95.19
Redundancy	6.6	6.3
CC(1/2)	0.998	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	22% PEG 3350, 100 mM NaCl, 100 mM Bis-Tris pH 5.5