8PXI

Crystal structure of Endothiapepsin soaked with FRG283

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	2023-02-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.68879
Spacegroup name	P 1 21 1
Unit cell lengths	45.077, 73.066, 51.700
Unit cell angles	90.00, 108.39, 90.00

Refinement procedure

Resolution	40.730 - 1.200
R-factor	0.1717
Rwork	0.171
R-free	0.19460
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	1.270
High resolution limit [Å]	1.199	1.200
Rmeas	0.053
Number of reflections	98083	15864
<I/σ(I)>	11.96	1.05
Completeness [%]	98.6	99.1
Redundancy	3.52
CC(1/2)	0.999	0.608

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