7IGU

Endothiapepsin crystal B11a 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	45.260, 73.440, 52.520
Unit cell angles	90.00, 109.27, 90.00

Refinement procedure

Resolution	29.510 - 1.220
R-factor	0.1495
Rwork	0.149
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.892
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]	29.510	3.640	1.290
High resolution limit [Å]	1.220	2.580	1.220
Rmerge	0.073	0.031	1.460
Rmeas	0.087	0.037	1.755
Total number of observations	319589
Number of reflections	94726	6524	14876
<I/σ(I)>	9.3	34.45	0.7
Completeness [%]	97.8
CC(1/2)	0.999	0.999	0.300

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