5OVH

Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21

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	2015-08-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	41.413, 85.362, 176.221
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.060 - 2.300
R-factor	0.26324
Rwork	0.260
R-free	0.33022
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ii0
RMSD bond length	0.007
RMSD bond angle	1.098
Data reduction software	XDS (Version March 1, 2015)
Data scaling software	XDS (Version March 1, 2015)
Phasing software	MOLREP (version 11.0.02)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	28560	4505
<I/σ(I)>	22.13	4.86
Completeness [%]	99.5	98.8
Redundancy	5.3	5.33
CC(1/2)	0.999	0.940

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 23% (v/v) ethylenglycol. Protein incubated with 5 MILLIMOLAR LIGAND overnight at 277K prior to crystallization.