5UFI

DCN1 bound to DI-591

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	62.142, 101.647, 173.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.240 - 2.580
R-factor	0.211
Rwork	0.210
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.240	50.000	2.620
High resolution limit [Å]	2.580	7.000	2.580
Rmerge	0.084	0.019	0.616
Rmeas	0.093
Rpim	0.039
Total number of observations	188478
Number of reflections	35513
<I/σ(I)>	8
Completeness [%]	99.9	98.6	99.7
Redundancy	5.3	4.8	5.2
CC(1/2)		0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 4000 and 100 mM potassium phosphate (monobasic)