3TH0

P22 Tailspike complexed with S.Paratyphi O antigen octasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-12
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 21 3
Unit cell lengths	119.943, 119.943, 119.943
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.270 - 1.750
R-factor	0.13682
Rwork	0.136
R-free	0.15588
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ENSEMBLE OF PDB ENTRIES 2VFM 2vfn and 2VFQ
RMSD bond length	0.010
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.270	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.133
Number of reflections	58030
<I/σ(I)>	16.1	3.2
Completeness [%]	99.9	99.9
Redundancy	5.7	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10	277.15	1.5 Ammonium sulfate, 0.1M sodium phosphate over reservoir 1.0 Ammonium sulfate, 0.1M sodium phosphate, pH 10, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K