8QUG

KRAS-G12C in Complex with Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972422
Spacegroup name	P 43 21 2
Unit cell lengths	91.021, 91.021, 52.737
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.560
R-factor	0.193
Rwork	0.191
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	autoPROC
Data scaling software	autoPROC ((Version 1.1.7))
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.362	1.654
High resolution limit [Å]	1.560	1.562
Rmerge	0.041	1.622
Number of reflections	26183	619
<I/σ(I)>	26.2	1.4
Completeness [%]	81.9	26.4
Redundancy	12.6	11.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	25% PEG3350, 0.1 M BisTris, 0.27M NH4Ac