9RG6

Crystal structure of Endothiapepsin in complex with follow-up compound EOS97152 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	45.330, 72.760, 52.610
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	22.250 - 1.070
R-factor	0.1554
Rwork	0.155
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.895
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.650	49.650	1.130
High resolution limit [Å]	1.070	3.190	1.070
Rmerge	0.081	0.048	1.296
Rmeas	0.092	0.053	1.503
Number of reflections	132704	5368	19350
<I/σ(I)>	7.85		0.94
Completeness [%]	92.4
Redundancy	4.32
CC(1/2)	0.998	0.996	0.464

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