3INA

Crystal structure of heparin lyase I H151A mutant complexed with a dodecasaccharide heparin

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	2008-04-09
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	112.185, 63.433, 65.290
Unit cell angles	90.00, 112.39, 90.00

Refinement procedure

Resolution	36.820 - 1.900
Rwork	0.194
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3imn
RMSD bond length	0.005
RMSD bond angle	1.547
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.067	0.047	0.234
Number of reflections	33588
<I/σ(I)>	18.6
Completeness [%]	99.7	98.9	98.4
Redundancy	7.3	7.1	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10% glycerol, 8% PEG 1500, Sarcosine, vapor diffusion, hanging drop, temperature 293K, pH 5.5, VAPOR DIFFUSION, HANGING DROP