9G34

The HIV protease inhibitor darunavir 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	45.654, 72.336, 101.942
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	45.410 - 1.300
R-factor	0.1581
Rwork	0.158
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.775
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.20.1-4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.410	1.320
High resolution limit [Å]	1.300	1.300
Rmeas	0.032
Number of reflections	159326	6492
<I/σ(I)>	30.03
Completeness [%]	98.5
Redundancy	6.7
CC(1/2)	1.000	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		291	30 mg/ml endothiapepsin in 0.1 M sodium acetate at pH 4.6 was mixed with an equal volume of crystallisation solution, i.e. 0.1 M Tris-HCl pH 7.0, 0.15 M MgCl2, 30% PEG 6000. Microseeding was applied. Crystals were soaked with the ligand in the presence of 5% (v/v) DMSO.