6EPP

RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9762
Spacegroup name	I 4 2 2
Unit cell lengths	149.980, 149.980, 200.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.430 - 2.400
R-factor	0.17843
Rwork	0.177
R-free	0.20076
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1bkd
RMSD bond length	0.010
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.430	2.540
High resolution limit [Å]	2.400	2.400
Rmeas	0.113	0.845
Number of reflections	44844	7124
<I/σ(I)>	17.4	2.5
Completeness [%]	99.9	99.9
Redundancy	9.5	9.7
CC(1/2)	0.998	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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 three days at 277 K 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