7IHT

Endothiapepsin crystal G05a 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	45.350, 73.120, 52.580
Unit cell angles	90.00, 109.30, 90.00

Refinement procedure

Resolution	39.510 - 1.150
R-factor	0.1471
Rwork	0.147
R-free	0.16860
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]	39.510	3.430	1.220
High resolution limit [Å]	1.150	2.430	1.150
Rmerge	0.078	0.045	1.240
Rmeas	0.093	0.054	1.470
Total number of observations	372933
Number of reflections	109397	7737	16865
<I/σ(I)>	7.59	23.98	0.92
Completeness [%]	94.9
CC(1/2)	0.997	0.996	0.408

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