6P8Z

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 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	39.758, 65.392, 62.596
Unit cell angles	90.00, 105.09, 90.00

Refinement procedure

Resolution	30.000 - 1.650
R-factor	0.23126
Rwork	0.229
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.128
Data reduction software	DENZO (v2.3.9)
Data scaling software	SCALEPACK (v2.3.9)
Phasing software	PHASER (v2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.710
High resolution limit [Å]	1.650	1.650
Rmeas	0.130	0.724
Rpim	0.071	0.382
Number of reflections	37138	3656
<I/σ(I)>	7.1	1.55
Completeness [%]	98.7	99.8
Redundancy	3.4	3.5
CC(1/2)		0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Calcium chloride, 0.1M TRIS pH8.5, 20% PEG 4000