6GHV

Structure of a DC-SIGN CRD in complex with high affinity glycomimetic.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 1 21 1
Unit cell lengths	105.612, 57.507, 107.247
Unit cell angles	90.00, 118.67, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.17879
Rwork	0.176
R-free	0.23357
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k9i
RMSD bond length	0.017
RMSD bond angle	1.625
Data reduction software	XDS (20180126)
Data scaling software	XSCALE (20180126)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	45.000	2.200
High resolution limit [Å]	2.100	40.000	2.100
Rmerge	0.099		0.545
Rmeas	0.120		0.668
Number of reflections	65455		8427
<I/σ(I)>	8.47		2.01
Completeness [%]	98.4		97.9
Redundancy	3.087		2.807
CC(1/2)	0.993		0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350, 200mM Mg(NO3)2, 100mM MES pH6. Protein sample: 150mM NaCl, 4mM CaCl2, 25mM Tris pH8, 2% DMSO, 3.25 mM ligand and 5.54mg/mL protein.