4Q56

Structure of Helix aspersa agglutinin with natural glycosylation and N-acetyl-alpha-D-galactosamine (GalNAc)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.967
Spacegroup name	H 3 2
Unit cell lengths	47.900, 47.900, 281.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.920 - 1.380
R-factor	0.13788
Rwork	0.137
R-free	0.16782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ccv
RMSD bond length	0.017
RMSD bond angle	2.013
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.920	1.480
High resolution limit [Å]	1.380	1.380
Rmerge	0.034	0.011
Number of reflections	25294
<I/σ(I)>	29.35	2.54
Completeness [%]	100.0	100
Redundancy	10.54	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.05 M Zn(CH3COO)2, 0.1 M HEPES, pH 7.0, 40% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 293K