5V9U

Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976484
Spacegroup name	P 1
Unit cell lengths	33.440, 39.740, 61.780
Unit cell angles	77.48, 81.97, 77.20

Refinement procedure

Resolution	60.030 - 1.380
R-factor	0.1513
Rwork	0.149
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f2e
RMSD bond length	0.025
RMSD bond angle	2.477
Data reduction software	MOSFLM (7.2.0)
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]	60.031	38.028	1.450
High resolution limit [Å]	1.380	4.360	1.380
Rmerge		0.025	0.330
Rmeas	0.064	0.033	0.434
Rpim	0.041	0.021	0.280
Number of reflections	58567
<I/σ(I)>	10.3	22.7	2.3
Completeness [%]	94.5	96.3	91.1
Redundancy	2.2	2.3	2.1

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