5V6V

Crystal structure of small molecule aziridine 3 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 1
Unit cell lengths	33.230, 39.170, 62.340
Unit cell angles	77.34, 81.44, 76.86

Refinement procedure

Resolution	37.431 - 1.720
R-factor	0.1695
Rwork	0.168
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.975
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.493	37.431	1.810
High resolution limit [Å]	1.720	5.440	1.720
Rmerge		0.053	0.321
Rmeas	0.099	0.074	0.447
Rpim	0.068	0.051	0.309
Total number of observations	60057	1935	8753
Number of reflections	30203
<I/σ(I)>	6.1	9.9	2.3
Completeness [%]	95.7	97.5	94.1
Redundancy	2	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	28% PEG 4000, 0.1M Tris pH 8, 0.2M CaCl2, vapor diffusion, hanging drop, 293K