7IG8

Endothiapepsin crystal Apo13 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	45.340, 73.460, 52.530
Unit cell angles	90.00, 109.44, 90.00

Refinement procedure

Resolution	36.730 - 1.590
R-factor	0.1614
Rwork	0.160
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.893
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]	36.730	4.730	1.680
High resolution limit [Å]	1.590	3.360	1.590
Rmerge	0.069	0.058	0.185
Rmeas	0.082	0.069	0.226
Total number of observations	130480
Number of reflections	41077	2930	6105
<I/σ(I)>	12.2	16.48	7.01
Completeness [%]	93.2
CC(1/2)	0.994	0.991	0.950

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