7IH5

Endothiapepsin crystal D05a 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	45.250, 72.950, 52.550
Unit cell angles	90.00, 109.30, 90.00

Refinement procedure

Resolution	29.380 - 1.140
R-factor	0.1594
Rwork	0.159
R-free	0.18340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.869
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]	29.380	3.410	1.210
High resolution limit [Å]	1.140	2.410	1.140
Rmerge	0.098	0.045	1.540
Rmeas	0.117	0.053	1.828
Total number of observations	382999
Number of reflections	112463	7909	17412
<I/σ(I)>	6.88	25.33	0.69
Completeness [%]	95.7
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