4LV6

Crystal Structure of small molecule disulfide 4 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	2010-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.140, 39.320, 62.790
Unit cell angles	77.33, 81.21, 77.35

Refinement procedure

Resolution	19.504 - 1.500
R-factor	0.1579
Rwork	0.157
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.256
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.2.4)
Refinement software	PHENIX (dev_1402)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.068	0.319
Number of reflections	46311
<I/σ(I)>	14.661	3.583
Completeness [%]	96.3	92.8
Redundancy	3.9	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K