7IGC

Endothiapepsin crystal Apo17 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, 72.970, 52.560
Unit cell angles	90.00, 109.35, 90.00

Refinement procedure

Resolution	29.390 - 1.080
R-factor	0.1305
Rwork	0.130
R-free	0.15220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
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]	29.390	3.230	1.150
High resolution limit [Å]	1.080	2.290	1.080
Rmerge	0.070	0.049	0.591
Rmeas	0.083	0.058	0.709
Total number of observations	446330
Number of reflections	132764	9290	20391
<I/σ(I)>	8.36	23.69	1.57
Completeness [%]	96.3
CC(1/2)	0.996	0.995	0.731

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