7IGP

Endothiapepsin crystal B06a 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	45.340, 73.420, 52.660
Unit cell angles	90.00, 109.45, 90.00

Refinement procedure

Resolution	39.560 - 1.400
R-factor	0.1564
Rwork	0.155
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.871
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]	39.560	4.190	1.490
High resolution limit [Å]	1.400	2.970	1.400
Rmerge	0.106	0.042	1.282
Rmeas	0.127	0.050	1.524
Total number of observations	208932
Number of reflections	61822	4239	9418
<I/σ(I)>	7.88	25.79	0.92
Completeness [%]	97.4
CC(1/2)	0.997	0.997	0.358

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