3IMN

Crystal structure of heparin lyase I from Bacteroides thetaiotaomicron

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 4A
Synchrotron site	PAL/PLS
Beamline	4A
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-18
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	116.921, 68.712, 61.306
Unit cell angles	90.00, 105.90, 90.00

Refinement procedure

Resolution	36.060 - 1.810
R-factor	0.181
Rwork	0.179
R-free	0.21600
Structure solution method	MAD
RMSD bond length	0.027
RMSD bond angle	2.087
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.930	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.057	0.043	0.178
Total number of observations	177991
Number of reflections	40417
<I/σ(I)>	21.3
Completeness [%]	92.2	99.1	55.3
Redundancy	4.4	5	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Na citrate pH 5.5, 2.0M Ammonium sulfate, vapor diffusion, hanging drop, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Na citrate pH 5.5, 2.0M Ammonium sulfate, vapor diffusion, hanging drop, temperature 293K