7IIH

Endothiapepsin crystal D1b 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	45.190, 72.880, 52.440
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	21.320 - 1.030
R-factor	0.1328
Rwork	0.133
R-free	0.14840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.891
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]	21.320	3.080	1.090
High resolution limit [Å]	1.030	2.180	1.030
Rmerge	0.059	0.037	1.232
Rmeas	0.067	0.042	1.415
Total number of observations	680440
Number of reflections	157599	10789	24954
<I/σ(I)>	10.41	34.09	0.94
Completeness [%]	99.3
CC(1/2)	0.999	0.998	0.397

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