7III

Endothiapepsin crystal D5a from ECBL follow-up screening campaign used for PanDDA ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.290, 73.080, 52.560
Unit cell angles	90.00, 109.41, 90.00

Refinement procedure

Resolution	28.070 - 1.100
R-factor	0.1616
Rwork	0.161
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.874
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]	28.070	3.290	1.170
High resolution limit [Å]	1.100	2.330	1.100
Rmerge	0.109	0.051	1.462
Rmeas	0.125	0.059	1.690
Total number of observations	568667
Number of reflections	130448	8916	20735
<I/σ(I)>	7.14	25.15	0.77
Completeness [%]	99.5
CC(1/2)	0.998	0.996	0.407

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