8DNJ

Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76

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 1 21 1
Unit cell lengths	37.594, 112.162, 57.821
Unit cell angles	90.00, 96.80, 90.00

Refinement procedure

Resolution	30.000 - 1.810
R-factor	0.2418
Rwork	0.239
R-free	0.28890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oim
RMSD bond length	0.003
RMSD bond angle	1.323
Data reduction software	DIALS (v1.14.13)
Data scaling software	xia2 (v0.5.092)
Phasing software	PHASER (v2.8.3)
Refinement software	REFMAC (v5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.110	1.840
High resolution limit [Å]	1.810	1.810
Number of reflections	43236	1996
<I/σ(I)>	4.8	1.1
Completeness [%]	99.8	95.2
Redundancy	6.3	5.3
CC(1/2)	0.948	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.001M MgCl2, 0.1 M MES pH 6.5, 30% PEG 4000, 10% Ethanol