8E07

Crystal structure of HPSE P6 in complex with triose 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	2022-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	59.536, 76.195, 124.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.910 - 1.800
R-factor	0.1734
Rwork	0.172
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rg8
RMSD bond length	0.006
RMSD bond angle	0.846
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.092	0.944
Rmeas	0.097	0.992
Rpim	0.029	0.299
Total number of observations	560186	32591
Number of reflections	53337	3029
<I/σ(I)>	14.8	3.4
Completeness [%]	99.6
Redundancy	10.5	10.8
CC(1/2)	0.998	0.920

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