7IID

Endothiapepsin crystal B7a 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	45.230, 73.180, 52.580
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	42.660 - 1.420
R-factor	0.1552
Rwork	0.154
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.889
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]	42.660	4.230	1.500
High resolution limit [Å]	1.420	3.000	1.420
Rmerge	0.144	0.061	1.205
Rmeas	0.163	0.068	1.378
Total number of observations	271303
Number of reflections	60996	4191	9527
<I/σ(I)>	7.67	24.62	1.08
Completeness [%]	99.1
CC(1/2)	0.996	0.996	0.420

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