7ZU8

Crystal Structure of the zymogen form of the glutamic-class prolyl-endopeptidase neprosin at 2.05 A resolution in presence of the crystallophore Lu-Xo4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.34
Spacegroup name	P 21 21 2
Unit cell lengths	86.650, 93.350, 48.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.510 - 2.050
R-factor	0.2102
Rwork	0.209
R-free	0.25020
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AutoSol
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.510	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	25470	2500
<I/σ(I)>	9.2
Completeness [%]	99.9	98.73
Redundancy	12.5
CC(1/2)	0.997	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate pH 4.0, 22% polyethylene glycol (PEG) 6000, 10% isopropanol.