5F2E

Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C

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	2014-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	P 21 21 21
Unit cell lengths	39.110, 43.080, 93.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 1.400
R-factor	0.1516
Rwork	0.150
R-free	0.17590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4luc
RMSD bond length	0.025
RMSD bond angle	2.626
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.980	36.107	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.025	0.307
Rmeas	0.073
Rpim	0.035	0.014	0.215
Total number of observations	124584	4564	11370
Number of reflections	31261
<I/σ(I)>	12.5	24.6	3.3
Completeness [%]	97.6	99.7	85.6
Redundancy	4	4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10.5	293	2.2 M 3:2 NaH2PO4/K2HPO4, 0.2 M Li2SO4, 0.1 M glycine pH=10.5