5OVE

Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	41.335, 85.260, 176.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.510 - 1.850
R-factor	0.2754
Rwork	0.273
R-free	0.32307
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ii0
RMSD bond length	0.007
RMSD bond angle	1.040
Data reduction software	XDS (VERSION Nov 1, 2016)
Data scaling software	XDS (VERSION Nov 1, 2016)
Phasing software	MOLREP (Version 11.5.02)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.510	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	54441	8568
<I/σ(I)>	15.55	1.86
Completeness [%]	99.6	98.5
Redundancy	6.5	6.8
CC(1/2)	0.998	0.606

Crystallization Conditions

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