5OVF

Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17

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	2015-06-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	39.895, 85.161, 176.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.410 - 2.010
R-factor	0.24829
Rwork	0.246
R-free	0.28501
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	INHOUSE STRUCTURE
RMSD bond length	0.007
RMSD bond angle	1.042
Data reduction software	XDS (Version March 1, 2015)
Data scaling software	XDS (Version March 1, 2015)
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.130
High resolution limit [Å]	2.010	2.010
Number of reflections	40982	6446
<I/σ(I)>	10.83	1.87
Completeness [%]	99.3	98.3
Redundancy	4.36	4.33
CC(1/2)	0.998	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Protein concentration 30.7 mg/ml. Protein buffer 25 Millimolar TRIS-HCL PH 7.5, 50 millimolar NaCl, 1 millimolar DTT. Reservoir 27% (v/v) ethylenglycol. Protein incubated with 2 MILLIMOLAR LIGAND prior to crystallization.