6P8W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-27
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	32.848, 39.084, 61.847
Unit cell angles	78.30, 81.43, 77.30

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.23215
Rwork	0.230
R-free	0.27689
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.966
Data reduction software	DENZO (v2.3.8)
Data scaling software	SCALEPACK (v2.3.8)
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	0.096	0.348
Rpim	0.068	0.246
Number of reflections	17067	1370
<I/σ(I)>	10.2	3.05
Completeness [%]	93.9	78.5
Redundancy	1.9	1.8
CC(1/2)		0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Calcium chloride, 0.1M MES pH6.5, 30% PEG4000