5L9Y

Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	P 1 21 1
Unit cell lengths	46.430, 71.260, 78.910
Unit cell angles	90.00, 94.92, 90.00

Refinement procedure

Resolution	78.620 - 1.880
R-factor	0.18138
Rwork	0.179
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e8m
RMSD bond length	0.012
RMSD bond angle	1.526
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.620	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.097	0.579
Number of reflections	41184
<I/σ(I)>	10.2	2.6
Completeness [%]	98.5	99.5
Redundancy	3.9	3.9
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES pH 5.5, 0.1 M MgCl2, 17% PEG3350, 200:500 nl protein:well ratio