7PR8

Crystal structure of human heparanase in complex with covalent inhibitor GR109

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	2019-11-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97933
Spacegroup name	P 1 21 1
Unit cell lengths	46.490, 71.290, 79.070
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	39.370 - 1.660
Rwork	0.167
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e8m
RMSD bond length	0.010
RMSD bond angle	1.694
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.370	1.700
High resolution limit [Å]	1.660	1.660
Rmerge	0.052	1.415
Rpim	0.029	0.789
Number of reflections	59928	4353
<I/σ(I)>	12.5	1
Completeness [%]	98.6
Redundancy	4.2
CC(1/2)	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES pH 5.5, 0.1 M MgCl2, 17% PEG3350