4M22

Crystal Structure of small molecule acrylamide 16 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	2011-10-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	70.906, 83.457, 86.924
Unit cell angles	90.00, 109.29, 90.00

Refinement procedure

Resolution	23.673 - 2.090
R-factor	0.1816
Rwork	0.179
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gft
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (dev_1402)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.130
High resolution limit [Å]	2.090	2.090
Rmerge	0.080	0.311
Number of reflections	28375
<I/σ(I)>	16.765	5.333
Completeness [%]	99.9	100
Redundancy	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	31% PEG3000, 0.2M NaCl, 0.1M TRIS, pH 7.0, vapor diffusion, hanging drop, temperature 293K