7II9

Endothiapepsin crystal B9a 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	45.270, 73.160, 52.570
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	28.080 - 1.100
R-factor	0.1558
Rwork	0.155
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.872
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]	28.080	3.280	1.160
High resolution limit [Å]	1.100	2.320	1.100
Rmerge	0.111	0.061	1.437
Rmeas	0.126	0.070	1.660
Total number of observations	566756
Number of reflections	130811	9011	19865
<I/σ(I)>	6.56	21.96	0.74
Completeness [%]	98.7
CC(1/2)	0.997	0.990	0.432

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