7IGL

Endothiapepsin crystal B01a 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, 72.910, 52.610
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	39.540 - 1.230
R-factor	0.1253
Rwork	0.125
R-free	0.14100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.883
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]	39.540	3.670	1.300
High resolution limit [Å]	1.230	2.600	1.230
Rmerge	0.054	0.037	0.426
Rmeas	0.065	0.044	0.512
Total number of observations	311172
Number of reflections	91902	6339	14367
<I/σ(I)>	11.8	30.66	2.34
Completeness [%]	98.0
CC(1/2)	0.998	0.997	0.815

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