7IFO

Endothiapepsin crystal A03a 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	45.220, 73.420, 52.460
Unit cell angles	90.00, 109.21, 90.00

Refinement procedure

Resolution	42.700 - 1.090
R-factor	0.1479
Rwork	0.147
R-free	0.17120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.879
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]	42.700	3.260	1.150
High resolution limit [Å]	1.090	2.310	1.090
Rmerge	0.079	0.041	1.287
Rmeas	0.094	0.048	1.550
Total number of observations	437118
Number of reflections	129554	9137	19833
<I/σ(I)>	7.54	26.92	0.76
Completeness [%]	96.0
CC(1/2)	0.998	0.997	0.365

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