7IIJ

Endothiapepsin crystal D2a 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, 72.780, 52.450
Unit cell angles	90.00, 109.15, 90.00

Refinement procedure

Resolution	39.350 - 1.120
R-factor	0.1515
Rwork	0.151
R-free	0.17330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.860
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]	39.350	3.350	1.190
High resolution limit [Å]	1.120	2.370	1.120
Rmerge	0.084	0.038	1.610
Rmeas	0.096	0.043	1.838
Total number of observations	536550
Number of reflections	119542	8304	18607
<I/σ(I)>	9.14	34.23	0.8
Completeness [%]	96.8
CC(1/2)	0.999	0.998	0.415

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