7II2

Endothiapepsin crystal H07a 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	45.260, 72.910, 52.440
Unit cell angles	90.00, 109.13, 90.00

Refinement procedure

Resolution	34.650 - 1.120
R-factor	0.1415
Rwork	0.141
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.878
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]	34.650	3.340	1.190
High resolution limit [Å]	1.120	2.370	1.120
Rmerge	0.064	0.033	1.238
Rmeas	0.075	0.039	1.458
Total number of observations	396109
Number of reflections	112726	8118	16726
<I/σ(I)>	9.68	33.47	0.85
Completeness [%]	90.9
CC(1/2)	0.999	0.998	0.421

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