7IG7

Endothiapepsin crystal Apo12 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	45.270, 72.910, 52.540
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	36.460 - 1.110
R-factor	0.1583
Rwork	0.158
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.881
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]	36.460	3.320	1.180
High resolution limit [Å]	1.110	2.350	1.110
Rmerge	0.082	0.036	1.641
Rmeas	0.098	0.042	1.996
Total number of observations	410098
Number of reflections	124113	8654	19476
<I/σ(I)>	7.93	31.09	0.6
Completeness [%]	97.5
CC(1/2)	0.999	0.998	0.299

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