7IHJ

Endothiapepsin crystal E12a 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	45.420, 72.560, 52.950
Unit cell angles	90.00, 109.36, 90.00

Refinement procedure

Resolution	36.280 - 1.390
R-factor	0.1791
Rwork	0.178
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.873
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]	36.280	4.140	1.470
High resolution limit [Å]	1.390	2.940	1.390
Rmerge	0.094	0.035	1.365
Rmeas	0.111	0.042	1.627
Total number of observations	218456
Number of reflections	64215	4415	10122
<I/σ(I)>	8.65	29.97	0.88
Completeness [%]	97.8
CC(1/2)	0.998	0.998	0.337

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