6TAN

X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17)

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	2019-02-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	41.260, 58.747, 65.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.770 - 1.160
R-factor	0.14091
Rwork	0.139
R-free	0.18337
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE KRAS STRUCTURE
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.770	1.230
High resolution limit [Å]	1.160	1.160
Rmeas	0.065	1.531
Number of reflections	55595	8759
<I/σ(I)>	13.7	1.17
Completeness [%]	99.1	98.1
Redundancy	7.2	6.8
CC(1/2)	0.999	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	293	100 NANOLITER COVALENTLY MODIFIED KRAS (CONCENTRATION 18.8 MG/ML, IN 0.02 M HEPES PH 7.5, 0.15 M NACL, 0.001 M MGCL2) ADDED TO 100 NANOLITER RESERVOIR (0.1 M NA-MES PH 6.3, 31 % PEG 4000)