7IF1

Crystal structure of Endothiapepsin in complex with fragment EOS102680 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	45.260, 72.900, 52.510
Unit cell angles	90.00, 109.29, 90.00

Refinement procedure

Resolution	39.440 - 1.120
R-factor	0.1558
Rwork	0.156
R-free	0.16360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.866
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]	39.440	3.340	1.190
High resolution limit [Å]	1.120	2.370	1.120
Rmerge	0.070	0.035	1.325
Rmeas	0.083	0.041	1.586
Total number of observations	385830
Number of reflections	114915	8207	17122
<I/σ(I)>	8.98	32.34	0.77
Completeness [%]	92.7
CC(1/2)	0.999	0.998	0.382

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