8AFB

CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99998
Spacegroup name	C 1 2 1
Unit cell lengths	68.675, 40.513, 56.472
Unit cell angles	90.00, 95.67, 90.00

Refinement procedure

Resolution	40.000 - 1.120
R-factor	0.203
Rwork	0.202
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7U90
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.200	1.137
High resolution limit [Å]	1.118	1.118
Number of reflections	40307	807
<I/σ(I)>	13.3
Completeness [%]	81.7
Redundancy	3.2
CC(1/2)	1.000	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	10% PEG8000, 10% PEG1000