7PRB

Crystal structure of Burkholderia pseudomallei 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 21 21 21
Unit cell lengths	81.210, 101.070, 113.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.060 - 1.310
Rwork	0.166
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bwi
RMSD bond length	0.014
RMSD bond angle	1.897
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]	66.060	1.340
High resolution limit [Å]	1.310	1.310
Rmerge	0.051	1.493
Rpim	0.018	0.534
Number of reflections	220199	15818
<I/σ(I)>	15.7	1.2
Completeness [%]	98.5
Redundancy	8.3
CC(1/2)	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M sodium citrate pH 5.0, 14% (w/v) PEG 6000