7IH6

Endothiapepsin crystal D07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

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	45.310, 73.520, 52.580
Unit cell angles	90.00, 109.29, 90.00

Refinement procedure

Resolution	29.540 - 1.320
R-factor	0.1513
Rwork	0.150
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.864
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.17_3644: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.540	3.940	1.400
High resolution limit [Å]	1.320	2.790	1.320
Rmerge	0.077	0.031	1.267
Rmeas	0.092	0.037	1.506
Total number of observations	257031
Number of reflections	75160	5162	11780
<I/σ(I)>	9.73	32.86	0.95
Completeness [%]	97.8
CC(1/2)	0.998	0.998	0.361

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