8V39

Crystal structure of active KRAS-G12C (GMPPNP-bound) in complex with BBO-8520

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	115.960, 115.960, 180.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.780 - 2.100
R-factor	0.2701
Rwork	0.266
R-free	0.31220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.780	48.780	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.086	0.028	0.919
Rmeas	0.092	0.031	0.993
Number of reflections	42427	571	3071
<I/σ(I)>	12.7
Completeness [%]	99.8
Redundancy	7.7
CC(1/2)	0.999	0.999	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	56.36 mM NaH2PO4, 1343 mM K2HPO4