7IHE

Endothiapepsin crystal E06a 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	45.050, 74.280, 52.130
Unit cell angles	90.00, 108.89, 90.00

Refinement procedure

Resolution	39.120 - 1.370
R-factor	0.1469
Rwork	0.146
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.874
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]	39.120	4.090	1.450
High resolution limit [Å]	1.370	2.900	1.370
Rmerge	0.084	0.041	1.142
Rmeas	0.100	0.048	1.362
Total number of observations	228963
Number of reflections	67428	4626	10723
<I/σ(I)>	8.4	26.44	0.9
Completeness [%]	98.2
CC(1/2)	0.997	0.997	0.377

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