7YCE

KRas G12C in complex with Compound 7b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	90
Detector technology	PIXEL
Collection date	2021-06-09
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	94.809, 94.809, 119.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.940 - 1.800
R-factor	0.2747
Rwork	0.274
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l8g
RMSD bond length	0.007
RMSD bond angle	1.808
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.940	22.930	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.068	0.022	0.185
Rmeas	0.073	0.024	0.195
Rpim	0.025	0.010	0.060
Total number of observations		1071	11943
Number of reflections	17961	170	1163
<I/σ(I)>	18.7	39.5	5.3
Completeness [%]	92.9	94.4	100
Redundancy	8.7	6.3	10.3
CC(1/2)	0.987	0.999	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	MES, ammonium sulfate, PEG550MME