7IIF

Endothiapepsin crystal D7a 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	45.400, 73.270, 52.760
Unit cell angles	90.00, 109.53, 90.00

Refinement procedure

Resolution	42.790 - 1.170
R-factor	0.1455
Rwork	0.145
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.885
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]	42.790	3.500	1.240
High resolution limit [Å]	1.170	2.480	1.170
Rmerge	0.112	0.052	1.077
Rmeas	0.128	0.060	1.231
Total number of observations	421987
Number of reflections	101181	7430	9591
<I/σ(I)>	9.41	26.89	1.05
Completeness [%]	91.9
CC(1/2)	0.996	0.995	0.478

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