7IHC

Endothiapepsin crystal E01a 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	45.280, 73.580, 52.460
Unit cell angles	90.00, 109.26, 90.00

Refinement procedure

Resolution	39.420 - 1.130
R-factor	0.159
Rwork	0.159
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.870
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]	39.420	3.370	1.200
High resolution limit [Å]	1.130	2.390	1.130
Rmerge	0.096	0.048	1.595
Rmeas	0.114	0.057	1.923
Total number of observations	397789
Number of reflections	119139	8226	18648
<I/σ(I)>	6.13	21.69	0.59
Completeness [%]	97.7
CC(1/2)	0.997	0.996	0.294

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