8E08

Crystal structure of HPSE P6 in complex with tetraose pentosan inhibitor

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	2021-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	59.274, 75.627, 125.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 1.930
R-factor	0.1741
Rwork	0.173
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rg8
RMSD bond length	0.007
RMSD bond angle	1.112
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.115	0.925
Rmeas	0.120	0.960
Rpim	0.033	0.257
Total number of observations	561577	38828
Number of reflections	43216	2843
<I/σ(I)>	11.8	3
Completeness [%]	100.0
Redundancy	13	13.7
CC(1/2)	0.997	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.2M Ammonium Sulfate, Sodium Acetate pH 5.5, 20% PEG 4000