5OVI

Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23)

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	2017-03-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	39.476, 84.281, 175.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 2.200
R-factor	0.21255
Rwork	0.211
R-free	0.24932
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ii0
RMSD bond length	0.007
RMSD bond angle	1.120
Data reduction software	XDS (VERSION Nov 1, 2016)
Data scaling software	XDS (VERSION Nov 1, 2016)
Phasing software	MOLREP (version 11.0.02)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.020	2.330
High resolution limit [Å]	2.200	2.200
Number of reflections	30220	4836
<I/σ(I)>	5.75	1.54
Completeness [%]	98.5	99.5
Redundancy	3.71	3.79
CC(1/2)	0.984	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Protein concentration 30.7 mg/ml. Protein buffer 25 Millimolar TRIS-HCL PH 7.5, 50 millimolar NaCl, 1 millimolar DTT. Reservoir 0.1 M TRIS pH 8.5, 25 % (w/v) PEG 3350. CRYO BUFFER WAS RESERVOIR SUPPLEMENTED WITH 2 MILLIMOLAR INHIBITOR (FROM 100 MILLIMOLAR DMSO STOCK) AND 15 % (v/v) ETHYLENE GLYCOL