6P8X

Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.

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	2016-02-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.327, 66.150, 78.629
Unit cell angles	66.48, 78.75, 89.47

Refinement procedure

Resolution	29.860 - 2.110
R-factor	0.26758
Rwork	0.265
R-free	0.31292
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.481
Data reduction software	DENZO (v2.3.9)
Data scaling software	SCALEPACK (v2.3.9)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmeas	0.180	0.637
Rpim	0.095	0.343
Number of reflections	34585	3225
<I/σ(I)>	3.9	1.86
Completeness [%]	97.5	93.4
Redundancy	3.4	3.1
CC(1/2)		0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Calcium chloride, 20% PEG3350