9FVO

The HIV protease inhibitor amprenavir 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	2023-11-16
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.826501
Spacegroup name	P 1 21 1
Unit cell lengths	45.638, 72.832, 53.230
Unit cell angles	90.00, 109.46, 90.00

Refinement procedure

Resolution	43.030 - 1.800
R-factor	0.1428
Rwork	0.141
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.006
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.20-4459-9999)
Refinement software	PHENIX (1.20-4459-9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.030	1.840
High resolution limit [Å]	1.800	1.800
Rmeas	0.087	0.225
Number of reflections	30224	1928
<I/σ(I)>	23.75
Completeness [%]	98.9
Redundancy	13.69
CC(1/2)	0.999	0.990

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