9G35

The HIV protease inhibitor lopinavir binding to the active site of Cryphonectria parasitica endothiapepsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033190
Spacegroup name	P 1 21 1
Unit cell lengths	45.539, 73.519, 53.410
Unit cell angles	90.00, 110.14, 90.00

Refinement procedure

Resolution	42.750 - 1.500
R-factor	0.1499
Rwork	0.150
R-free	0.15880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.18_3861)
Refinement software	PHENIX (1.18_3861)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.750	1.540
High resolution limit [Å]	1.500	1.500
Rmeas	0.047	0.113
Number of reflections	101583	7716
<I/σ(I)>	20.77
Completeness [%]	97.4
Redundancy	3.4
CC(1/2)	0.998	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate pH 4.6 were mixed with an equal volume of 6 mg/ml endothiapepsin solution. Microseeding was applied. After 2 days crystals were soaked with the ligand in reservoir solution in the presence of 5% (v/v) DMSO.