7IF2

Crystal structure of Endothiapepsin in complex with fragment EOS102843 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	45.220, 73.030, 52.640
Unit cell angles	90.00, 109.31, 90.00

Refinement procedure

Resolution	29.420 - 1.120
R-factor	0.1587
Rwork	0.158
R-free	0.17590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.892
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]	29.420	3.340	1.190
High resolution limit [Å]	1.120	2.370	1.120
Rmerge	0.069	0.035	1.406
Rmeas	0.082	0.041	1.703
Total number of observations	402737
Number of reflections	121596	8407	19053
<I/σ(I)>	8.39	31.31	0.69
Completeness [%]	97.7
CC(1/2)	0.999	0.998	0.305

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