7IH9

Endothiapepsin crystal D11a 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, 72.970, 52.630
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	49.640 - 1.290
R-factor	0.2675
Rwork	0.267
R-free	0.30220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.070
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]	49.640	3.850	1.360
High resolution limit [Å]	1.290	2.720	1.290
Rmerge	0.243	0.117	4.198
Rmeas	0.292	0.139	5.047
Total number of observations	248271
Number of reflections	76580	5495	11618
<I/σ(I)>	2.65	7.27	0.32
Completeness [%]	93.4
CC(1/2)	0.967	0.967	0.317

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