6EPO

RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID09
Synchrotron site	ESRF
Beamline	ID09
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97718
Spacegroup name	I 4 2 2
Unit cell lengths	150.118, 150.118, 200.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.540 - 2.400
R-factor	0.18736
Rwork	0.186
R-free	0.21363
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1bkd
RMSD bond length	0.009
RMSD bond angle	1.348
Data reduction software	XDS (VERSION Jun 17, 2015)
Data scaling software	XDS (VERSION Jun 17, 2015)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.540	2.540
High resolution limit [Å]	2.400	2.400
Number of reflections	469504	7135
<I/σ(I)>	13.9	2.3
Completeness [%]	99.9	99.8
Redundancy	10.5	10.6
CC(1/2)	0.998	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for two days using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment