8Q11

Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126)

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	44.803, 72.529, 52.270
Unit cell angles	90.00, 108.80, 90.00

Refinement procedure

Resolution	29.250 - 1.300
R-factor	0.1554
Rwork	0.154
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.763
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	1.380
High resolution limit [Å]	1.300	1.300
Number of reflections	77022	12208
<I/σ(I)>	8.95	2
Completeness [%]	98.7	97.1
Redundancy	3.8	3.85
CC(1/2)	0.995	0.774

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