9O2B

Heparanase P6 in complex with fragment J71 (caffeine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	59.027, 75.033, 125.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.390 - 2.200
R-factor	0.1899
Rwork	0.188
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.602
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.390	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.458	5.684
Rmeas	0.477	5.929
Rpim	0.132	1.665
Total number of observations	374982	29880
Number of reflections	28917	2462
<I/σ(I)>	6	1.4
Completeness [%]	99.7
Redundancy	13	12.1
CC(1/2)	0.988	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M ammonium sulfate, 0.1 M ammonium acetate, 25% PEG4000