6TAM

X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979500
Spacegroup name	P 21 21 21
Unit cell lengths	41.144, 58.522, 66.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.830 - 1.640
R-factor	0.17549
Rwork	0.174
R-free	0.20053
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.740
High resolution limit [Å]	1.640	1.640
Rmeas	0.007	0.991
Number of reflections	20063	3072
<I/σ(I)>	20.1	2.17
Completeness [%]	99.2	95.3
Redundancy	12.8	11.8
CC(1/2)	0.999	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	293	100 mM MES pH 6.9 and 34% PEG 4000