6ARK

Crystal Structure of compound 10 covalently bound to K-Ras G12C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999
Spacegroup name	H 3 2
Unit cell lengths	94.280, 94.280, 119.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.881 - 1.750
R-factor	0.1957
Rwork	0.194
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l9s
Data reduction software	MOSFLM (7.1.3)
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.430	30.430	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.072	0.018	0.996
Rmeas	0.079	0.020	1.095
Rpim	0.033	0.009	0.451
Number of reflections	39968
<I/σ(I)>	13.6
Completeness [%]	100.0	97.4	100
Redundancy	5.9	5	5.9
CC(1/2)	0.999	1.000	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	5% PEG 400, 2M (NH4)2SO4, 0.1M HEPES