4N37

Structure of langerin CRD I313 D288 complexed with Me-Man

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	79.920, 79.920, 90.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 2.000
R-factor	0.1922
Rwork	0.189
R-free	0.24590
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3p5g
RMSD bond length	0.006
RMSD bond angle	0.942
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]	39.330	39.328	2.110
High resolution limit [Å]	2.000	6.330	2.000
Rmerge		0.022	0.317
Total number of observations		5532	24183
Number of reflections	38155
<I/σ(I)>	19.1	23.9	2.4
Completeness [%]	99.4	99.1	98.4
Redundancy	4.5	4.4	4.4

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 MeMan. 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