7IGY

Endothiapepsin crystal C05a 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	45.250, 73.090, 52.630
Unit cell angles	90.00, 109.41, 90.00

Refinement procedure

Resolution	42.680 - 1.500
R-factor	0.1761
Rwork	0.175
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.901
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]	42.680	4.470	1.590
High resolution limit [Å]	1.500	3.170	1.500
Rmerge	0.115	0.039	1.269
Rmeas	0.137	0.047	1.519
Total number of observations	174426
Number of reflections	50935	3449	8027
<I/σ(I)>	7.76	26.49	0.88
Completeness [%]	97.9
CC(1/2)	0.996	0.997	0.335

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