7IF6

Crystal structure of Endothiapepsin in complex with fragment EOS102546 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, 73.400, 52.380
Unit cell angles	90.00, 109.11, 90.00

Refinement procedure

Resolution	49.490 - 1.090
R-factor	0.1555
Rwork	0.155
R-free	0.16540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.868
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]	49.490	3.260	1.160
High resolution limit [Å]	1.090	2.310	1.090
Rmerge	0.066	0.030	1.178
Rmeas	0.078	0.030	1.397
Total number of observations	434401
Number of reflections	125280	9039	18932
<I/σ(I)>	9.51	33.77	0.89
Completeness [%]	93.0
CC(1/2)	0.999	0.999	0.492

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