8DNI

Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 65 2 2
Unit cell lengths	41.202, 41.202, 348.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.2418
Rwork	0.241
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oim
RMSD bond length	0.005
RMSD bond angle	1.192
Data reduction software	DENZO (v2.3.12)
Data scaling software	SCALEPACK (v2.3.12)
Phasing software	PHASER (v2.5.6)
Refinement software	REFMAC (v5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.118	0.885
Number of reflections	30081	2882
<I/σ(I)>	8.1	5
Completeness [%]	100.0	100
Redundancy	31	30.7
CC(1/2)	1.000	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.001M MgCl2, 0.1M MES pH6.5, 30% PEG4000