7II8

Endothiapepsin crystal D1a 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	45.370, 73.450, 52.650
Unit cell angles	90.00, 109.41, 90.00

Refinement procedure

Resolution	24.830 - 1.270
R-factor	0.1462
Rwork	0.145
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.876
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]	24.830	3.800	1.350
High resolution limit [Å]	1.270	2.690	1.270
Rmerge	0.085	0.049	1.374
Rmeas	0.096	0.055	1.562
Total number of observations	378185
Number of reflections	85086	5860	13235
<I/σ(I)>	8.95	25.45	0.96
Completeness [%]	99.1
CC(1/2)	0.997	0.997	0.479

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