7IIL

Endothiapepsin crystal D3a 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	45.200, 72.910, 52.540
Unit cell angles	90.00, 109.15, 90.00

Refinement procedure

Resolution	21.350 - 0.960
R-factor	0.1271
Rwork	0.127
R-free	0.13620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.883
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]	21.350	2.870	1.020
High resolution limit [Å]	0.960	2.030	0.960
Rmerge	0.052	0.037	1.204
Rmeas	0.059	0.042	1.421
Total number of observations	787750
Number of reflections	188338	13350	26135
<I/σ(I)>	10.96	34.04	0.81
Completeness [%]	95.6
CC(1/2)	0.999	0.998	0.444

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