8DNK

Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6

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	2020-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99999
Spacegroup name	P 2 3
Unit cell lengths	91.181, 91.181, 91.181
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.230
R-factor	0.1837
Rwork	0.181
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oim
RMSD bond length	0.013
RMSD bond angle	1.851
Data reduction software	DIALS (v1.14.3)
Data scaling software	xia2 (v0.5.902)
Phasing software	PHASER (v2.8.3)
Refinement software	REFMAC (v5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.480	2.270
High resolution limit [Å]	2.230	2.230
Number of reflections	12603	627
<I/σ(I)>	11.8	2.4
Completeness [%]	100.0	100
Redundancy	38.4	40.1
CC(1/2)	0.998	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M TRIS pH 8.5, 2.0 M Ammonium sulfate