3CA5

Crystal structure of Sambucus nigra agglutinin II (SNA-II)-tetragonal crystal form- complexed to alpha1 methylgalactose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-26
Detector	MAR CCD 165 mm
Wavelength(s)	0.9795
Spacegroup name	I 41 2 2
Unit cell lengths	126.124, 126.124, 76.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.550
R-factor	0.135
Rwork	0.133
R-free	0.17977
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	Sambucus nigra agglutinin II - tetragonal crystal form
RMSD bond length	0.021
RMSD bond angle	1.825
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.780	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.058	0.216
Number of reflections	42458
<I/σ(I)>	17.2	4.3
Completeness [%]	96.9	77.2
Redundancy	4.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	PROTEIN 16 MG/ML, AMMONIUM SULFATE 2.0 M, SODIUM ACETATE 100 mM, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K