3IKW

Structure of Heparinase I from Bacteroides thetaiotaomicron

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-11-03
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	76.263, 110.494, 44.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.720 - 1.300
R-factor	0.188
Rwork	0.187
R-free	0.21000
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.321
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.086	0.081	0.599
Number of reflections	91220
<I/σ(I)>	14.3
Completeness [%]	99.0	99.9	94
Redundancy	4.9	9.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	22.5% PEG 3350, 0.1 M Tris-HCl, 0.8 mM CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K