4N36

Structure of langerin CRD I313 D288 complexed with Me-GlcNAc

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	2012-05-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 42
Unit cell lengths	79.550, 79.550, 89.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.130 - 1.850
R-factor	0.172
Rwork	0.170
R-free	0.21390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3p5g
RMSD bond length	0.007
RMSD bond angle	1.114
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]	39.130	39.128	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.018	0.232
Total number of observations		5674	26218
Number of reflections	47327
<I/σ(I)>	23.2	24.9	3.4
Completeness [%]	99.2	98.9	98.5
Redundancy	3.8	3.7	3.8

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 50mM MeGlcNAc. 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