7IFJ

Crystal structure of Endothiapepsin in complex with follow-up compound EOS44278 from ECBL

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.230, 72.910, 52.400
Unit cell angles	90.00, 109.42, 90.00

Refinement procedure

Resolution	49.420 - 1.220
R-factor	0.17752
Rwork	0.177
R-free	0.19026
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.627
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.420	3.640	1.290
High resolution limit [Å]	1.220	2.580	1.220
Rmerge	0.099	0.046	1.687
Rmeas	0.112	0.052	1.915
Total number of observations	420843
Number of reflections	95315	6533	14871
<I/σ(I)>	8.13	29.45	0.73
Completeness [%]	99.1
CC(1/2)	0.998	0.998	0.353

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