5V6S

Crystal structure of small molecule acrylamide 1 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	2015-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999
Spacegroup name	P 65 2 2
Unit cell lengths	41.070, 41.070, 349.446
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.241 - 1.700
R-factor	0.1745
Rwork	0.173
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8g
RMSD bond length	0.010
RMSD bond angle	1.173
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.300	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.130	0.750
Rpim	0.041	0.231
Number of reflections	20169	2782
<I/σ(I)>	13.5	4.5
Completeness [%]	96.5	95.5
Redundancy	8.7	9
CC(1/2)	0.997	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	25% PEG 8000, 0.1M Hepes pH 7.5, vapor diffusion, hanging drop, 293K