6EPN

Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	I 4 2 2
Unit cell lengths	149.990, 149.990, 201.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.500
R-factor	0.17916
Rwork	0.177
R-free	0.21850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1bkd
RMSD bond length	0.009
RMSD bond angle	1.359
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]	48.500	2.650
High resolution limit [Å]	2.500	2.500
Rmeas	0.125	0.912
Number of reflections	39446	6252
<I/σ(I)>	15.5	2.6
Completeness [%]	98.6	98.3
Redundancy	9	9.1
CC(1/2)	0.998	0.751

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 2.5 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.