8V3A

Crystal structure of KRAS-G12C (GDP-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	2023-03-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97911
Spacegroup name	I 2 2 2
Unit cell lengths	71.680, 101.770, 118.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.650 - 1.670
R-factor	0.1594
Rwork	0.157
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.962
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]	41.650	41.650	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.046	0.021	0.996
Rmeas	0.054	0.024	1.157
Number of reflections	49656	591	3676
<I/σ(I)>	15.29
Completeness [%]	98.3
Redundancy	3.8
CC(1/2)	0.999	0.999	0.629

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na3 citrate pH 5.5, 20% PEG 4000, 10% isopropanol