7PR9

Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor VL166

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	79.870, 104.137, 113.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.002 - 1.340
Rwork	0.176
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bwi
RMSD bond length	0.014
RMSD bond angle	1.807
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.890	1.370
High resolution limit [Å]	1.340	1.340
Rmerge	0.058	1.215
Rpim	0.022	0.607
Number of reflections	210296	14341
<I/σ(I)>	13.4	1.1
Completeness [%]	98.9
Redundancy	7.6
CC(1/2)	0.999	0.565

Crystallization Conditions

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