7IGO

Endothiapepsin crystal B05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.290, 73.400, 52.500
Unit cell angles	90.00, 109.32, 90.00

Refinement procedure

Resolution	36.700 - 1.130
R-factor	0.1502
Rwork	0.150
R-free	0.16130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.873
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]	36.700	3.380	1.200
High resolution limit [Å]	1.130	2.390	1.130
Rmerge	0.069	0.029	1.386
Rmeas	0.083	0.035	1.672
Total number of observations	394515
Number of reflections	118421	8195	18626
<I/σ(I)>	9.62	37.44	0.74
Completeness [%]	97.4
CC(1/2)	0.999	0.999	0.331

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