7IGZ

Endothiapepsin crystal C06a 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	45.290, 73.460, 52.620
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	42.730 - 1.850
R-factor	0.1866
Rwork	0.184
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.041
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]	42.730	5.500	1.960
High resolution limit [Å]	1.850	3.910	1.850
Rmerge	0.078	0.037	0.594
Rmeas	0.095	0.045	0.784
Total number of observations	55117
Number of reflections	20704	1852	1718
<I/σ(I)>	9.99	26.82	1.25
Completeness [%]	74.0
CC(1/2)	0.995	0.996	0.667

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