7IF3

Crystal structure of Endothiapepsin in complex with fragment EOS102933 from ECBL-96

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.180, 73.280, 52.440
Unit cell angles	90.00, 109.80, 90.00

Refinement procedure

Resolution	36.640 - 1.250
R-factor	0.1482
Rwork	0.147
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.640	3.730	1.320
High resolution limit [Å]	1.250	2.640	1.250
Rmerge	0.081	0.040	1.267
Rmeas	0.097	0.047	1.531
Total number of observations	294668
Number of reflections	87609	6037	13643
<I/σ(I)>	8.02	26.34	0.77
Completeness [%]	97.8
CC(1/2)	0.998	0.997	0.346

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	29 % (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate, pH 4.6