6B0Y

Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	33.430, 39.660, 61.850
Unit cell angles	77.45, 81.71, 77.12

Refinement procedure

Resolution	37.943 - 1.430
R-factor	0.1755
Rwork	0.174
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f2e
RMSD bond length	0.021
RMSD bond angle	2.207
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]	37.943	37.943	1.510
High resolution limit [Å]	1.430	4.520	1.430
Rmerge		0.053	0.281
Rmeas	0.108	0.075	0.397
Rpim	0.076	0.053	0.281
Number of reflections	51554	1711	7305
<I/σ(I)>	5.5	9.6	2
Completeness [%]	92.7	96.6	89.9
Redundancy	1.6	1.7	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	27% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5