7IFD

Crystal structure of Endothiapepsin in complex with fragment EOS102782 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, 72.970, 52.500
Unit cell angles	90.00, 109.47, 90.00

Refinement procedure

Resolution	42.710 - 1.150
R-factor	0.17192
Rwork	0.171
R-free	0.19459
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.705
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.710	3.440	1.220
High resolution limit [Å]	1.150	2.430	1.150
Rmerge	0.081	0.034	1.350
Rmeas	0.095	0.040	1.591
Total number of observations	376779
Number of reflections	107929	7662	16562
<I/σ(I)>	8.59	31.21	0.84
Completeness [%]	94.3
CC(1/2)	0.999	0.998	0.337

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