6B0V

Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999995
Spacegroup name	P 1
Unit cell lengths	33.140, 39.880, 62.430
Unit cell angles	77.00, 81.24, 77.58

Refinement procedure

Resolution	32.171 - 1.290
R-factor	0.1841
Rwork	0.182
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f2e
RMSD bond length	0.023
RMSD bond angle	2.478
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.171	32.171	1.360
High resolution limit [Å]	1.290	4.080	1.290
Rmerge		0.073	0.341
Rmeas	0.104	0.088	0.415
Rpim	0.059	0.049	0.234
Number of reflections	68823	2153	9716
<I/σ(I)>	6.1	8	2
Completeness [%]	90.4	89.7	87.5
Redundancy	2.8	3.1	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5