7IFF

Crystal structure of Endothiapepsin in complex with fragment EOS103094 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	45.420, 73.510, 52.630
Unit cell angles	90.00, 109.40, 90.00

Refinement procedure

Resolution	29.540 - 1.240
R-factor	0.1559
Rwork	0.155
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.898
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]	29.540	3.700	1.310
High resolution limit [Å]	1.240	2.620	1.240
Rmerge	0.069	0.029	1.380
Rmeas	0.082	0.034	1.669
Total number of observations	304936
Number of reflections	90675	6284	14025
<I/σ(I)>	10.55	38.47	0.75
Completeness [%]	97.4
CC(1/2)	0.999	0.999	0.291

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