4OWK

Crystal Structure of the Vibrio vulnificus Hemolysin/Cytolysin Beta-Trefoil Lectin with N-Acetyl-D-Galactosamine Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	55.389, 79.832, 148.694
Unit cell angles	90.00, 89.48, 90.00

Refinement procedure

Resolution	37.172 - 2.000
R-factor	0.1592
Rwork	0.158
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.233
Data reduction software	HKL-2000 (704x)
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.161	0.093	0.861
Total number of observations	491799
Number of reflections	83325
<I/σ(I)>	6.2
Completeness [%]	95.0	99.6	68.5
Redundancy	5.9	6.3	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.25	298	100 mM TRIS, pH 8.25, 6% PEG 8000, 2 mM N-acetyl-D-galactosamine: Cryoprotected in 20% glycerol