4N35

Structure of langerin CRD I313 complexed with GlcNAc-beta1-3Gal-beta1-4Glc-beta-CH2CH2N3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-01-19
Detector	PSI PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 42
Unit cell lengths	79.490, 79.490, 91.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.580 - 1.850
R-factor	0.1679
Rwork	0.166
R-free	0.21180
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3p5g
RMSD bond length	0.007
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.480	36.481	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.024	0.166
Total number of observations		10862	48066
Number of reflections	48723
<I/σ(I)>	30.8	22.5	4.6
Completeness [%]	99.8	99.4	99.4
Redundancy	6.7	6.8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	Protein solution: 2.3-4.0 mg/mL langerin, 2.5 mM CaCl2, 10-100 mM Tris (pH 8.0), 25 mM NaCl and 15mM TR54. The reservoir solution contained 0.1 M HEPES (pH 7.0), 0.1-0.2 M MgCl2, and 20-35% polyethylene glycol 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K