7IGI

Endothiapepsin crystal Apo23 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	45.160, 73.300, 52.420
Unit cell angles	90.00, 109.30, 90.00

Refinement procedure

Resolution	42.620 - 1.230
R-factor	0.1437
Rwork	0.143
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.884
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]	42.620	3.670	1.300
High resolution limit [Å]	1.230	2.600	1.230
Rmerge	0.066	0.033	1.164
Rmeas	0.079	0.040	1.407
Total number of observations	307265
Number of reflections	91934	6314	14383
<I/σ(I)>	9.67	32.31	0.86
Completeness [%]	97.7
CC(1/2)	0.999	0.998	0.372

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