8Q0X

Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(propyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-087)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.99187
Spacegroup name	P 1 21 1
Unit cell lengths	44.923, 72.561, 52.503
Unit cell angles	90.00, 109.19, 90.00

Refinement procedure

Resolution	34.510 - 1.270
R-factor	0.144
Rwork	0.143
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.193
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.350
High resolution limit [Å]	1.270	1.275
Number of reflections	82604	12980
<I/σ(I)>	8.97	2
Completeness [%]	99.1	96.8
Redundancy	3.74	3.69
CC(1/2)	0.994	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	292	Protein at 5 mg/mL in 100 mM ammoniumacetate pH 4.6, reservoir: 100 mM ammoniumacetate, 100 mM sodium acetate pH 4.6, 24 % PEG4000, 292 K, 2+2 yL drops over 1 mL reservoir, streak seeding