4OWL

Crystal Structure of the Vibrio vulnificus Hemolysin/Cytolysin Beta-Trefoil Lectin with N-Acetyl-D-Lactosamine 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	C 1 2 1
Unit cell lengths	326.905, 79.843, 55.607
Unit cell angles	90.00, 95.71, 90.00

Refinement procedure

Resolution	40.162 - 2.100
R-factor	0.1634
Rwork	0.162
R-free	0.18760
RMSD bond length	0.013
RMSD bond angle	1.282
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.113	0.057	0.693
Total number of observations	375224
Number of reflections	83123
<I/σ(I)>	9.5
Completeness [%]	99.8	99.2	99.9
Redundancy	4.5	4.2	4.3

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-lactosamine: cryoprotected in 20% glycerol