7IIA

Endothiapepsin crystal B4a 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	45.460, 73.330, 52.810
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	39.680 - 1.390
R-factor	0.1543
Rwork	0.153
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.871
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]	39.680	4.140	1.470
High resolution limit [Å]	1.390	2.940	1.390
Rmerge	0.123	0.049	1.404
Rmeas	0.140	0.055	1.612
Total number of observations	295104
Number of reflections	65751	4530	10298
<I/σ(I)>	8.16	28.47	0.89
Completeness [%]	99.3
CC(1/2)	0.997	0.997	0.437

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