7O70

KRasG12C ligand complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-10
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	33.380, 70.460, 66.150
Unit cell angles	90.00, 90.26, 90.00

Refinement procedure

Resolution	17.030 - 1.180
R-factor	0.2271
Rwork	0.226
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NA
RMSD bond length	0.016
RMSD bond angle	2.045
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.080	33.080	1.220
High resolution limit [Å]	1.180	5.160	1.180
Rmerge	0.045	0.034	0.268
Rmeas	0.054	0.040	0.378
Rpim	0.029	0.022	0.265
Total number of observations	226688
Number of reflections	75362	1182	597
<I/σ(I)>	10.9
Completeness [%]	75.8	94.6
Redundancy	3	3.5	1.3
CC(1/2)	0.998	0.997	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50mM HEPES pH 7.4, 100mM NaCl, 2mM MgSO4