7IFA

Crystal structure of Endothiapepsin in complex with fragment EOS103119 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	45.250, 73.090, 52.690
Unit cell angles	90.00, 109.41, 90.00

Refinement procedure

Resolution	36.540 - 1.330
R-factor	0.1717
Rwork	0.171
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.883
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]	36.540	3.970	1.410
High resolution limit [Å]	1.330	2.810	1.330
Rmerge	0.095	0.037	1.402
Rmeas	0.113	0.044	1.669
Total number of observations	248474
Number of reflections	73051	4997	11662
<I/σ(I)>	8.2	29.08	0.78
Completeness [%]	97.8
CC(1/2)	0.998	0.997	0.373

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