7II3

Endothiapepsin crystal H08a 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	45.230, 73.480, 52.450
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	34.700 - 1.300
R-factor	0.1766
Rwork	0.176
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.880
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]	34.700	3.880	1.380
High resolution limit [Å]	1.300	2.750	1.300
Rmerge	0.102	0.043	1.476
Rmeas	0.121	0.051	1.758
Total number of observations	267929
Number of reflections	78657	5401	12489
<I/σ(I)>	7.14	24.41	0.73
Completeness [%]	98.2
CC(1/2)	0.997	0.997	0.317

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