7IGR

Endothiapepsin crystal B08a 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	45.300, 73.010, 52.580
Unit cell angles	90.00, 109.41, 90.00

Refinement procedure

Resolution	29.400 - 1.320
R-factor	0.1483
Rwork	0.147
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.863
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]	29.400	3.950	1.400
High resolution limit [Å]	1.320	2.800	1.320
Rmerge	0.095	0.046	1.263
Rmeas	0.113	0.054	1.499
Total number of observations	248484
Number of reflections	73120	5021	10972
<I/σ(I)>	7.41	22.67	0.92
Completeness [%]	97.0
CC(1/2)	0.997	0.996	0.370

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