7II1

Endothiapepsin crystal H05a 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	45.350, 73.350, 52.710
Unit cell angles	90.00, 109.34, 90.00

Refinement procedure

Resolution	36.670 - 1.240
R-factor	0.1427
Rwork	0.142
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.885
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]	36.670	3.720	1.320
High resolution limit [Å]	1.240	2.630	1.240
Rmerge	0.072	0.042	1.176
Rmeas	0.086	0.050	1.424
Total number of observations	298307
Number of reflections	88853	6154	13489
<I/σ(I)>	8.75	26.6	0.83
Completeness [%]	97.3
CC(1/2)	0.998	0.997	0.377

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