7IGK

Endothiapepsin crystal Apo25 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	45.280, 73.250, 52.460
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	42.720 - 1.180
R-factor	0.1468
Rwork	0.146
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
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]	42.720	3.520	1.250
High resolution limit [Å]	1.180	2.490	1.180
Rmerge	0.068	0.031	1.323
Rmeas	0.081	0.037	1.584
Total number of observations	349216
Number of reflections	104094	7160	16212
<I/σ(I)>	9.43	33.6	0.83
Completeness [%]	97.4
CC(1/2)	0.999	0.998	0.325

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