7II7

Endothiapepsin crystal B1a 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	45.320, 72.990, 52.830
Unit cell angles	90.00, 109.62, 90.00

Refinement procedure

Resolution	49.760 - 1.210
R-factor	0.1554
Rwork	0.155
R-free	0.18340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.869
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]	49.760	3.620	1.280
High resolution limit [Å]	1.210	2.560	1.210
Rmerge	0.100	0.040	1.436
Rmeas	0.113	0.045	1.638
Total number of observations	440005
Number of reflections	98368	6733	15722
<I/σ(I)>	8.56	30.23	0.86
Completeness [%]	99.5
CC(1/2)	0.998	0.998	0.361

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