7IG4

Endothiapepsin crystal Apo09 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	45.240, 73.040, 52.520
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	36.520 - 1.140
R-factor	0.1937
Rwork	0.193
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.887
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]	36.520	3.420	1.210
High resolution limit [Å]	1.140	2.430	1.140
Rmerge	0.087	0.067	0.470
Rmeas	0.105	0.080	0.594
Total number of observations	278662
Number of reflections	95899	7725	12791
<I/σ(I)>	7.25	12.83	2.78
Completeness [%]	82.9
CC(1/2)	0.992	0.988	0.778

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