7IF4

Crystal structure of Endothiapepsin in complex with fragment EOS103110 from ECBL-96

This is a non-PDB format compatible entry.

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	45.300, 73.470, 52.530
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	36.730 - 1.130
R-factor	0.166
Rwork	0.166
R-free	0.17170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.939
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]	36.730	3.370	1.190
High resolution limit [Å]	1.130	2.390	1.130
Rmerge	0.075	0.036	1.561
Rmeas	0.090	0.043	1.870
Total number of observations	397296
Number of reflections	118199	8224	17957
<I/σ(I)>	7.92	28.71	0.65
Completeness [%]	96.6
CC(1/2)	0.998	0.998	0.329

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