8B6I

KRasG12C ligand complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98005
Spacegroup name	P 1
Unit cell lengths	33.650, 39.190, 65.590
Unit cell angles	95.63, 95.18, 103.25

Refinement procedure

Resolution	21.730 - 1.700
R-factor	0.1983
Rwork	0.196
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7o83
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.860	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.037	0.265
Rmeas	0.052	0.375
Rpim	0.037	0.265
Total number of observations	60290	4003
Number of reflections	32694	2162
<I/σ(I)>	11.4	2.2
Completeness [%]	91.8	82.1
Redundancy	1.8	1.9
CC(1/2)	0.998	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350 LITHIUM SULFATE