8C6Q

Fragment screening hit II bound to endothiapepsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9188
Spacegroup name	P 1 21 1
Unit cell lengths	45.400, 73.330, 52.990
Unit cell angles	90.00, 109.94, 90.00

Refinement procedure

Resolution	41.210 - 1.250
R-factor	0.1263
Rwork	0.125
R-free	0.14720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.061
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.210	1.350
High resolution limit [Å]	1.250	1.250
Rmeas	0.055
Number of reflections	89129	89129
<I/σ(I)>	17.82
Completeness [%]	98.9
Redundancy	6.57
CC(1/2)	1.000	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.1 M sodium acetate pH 4.5, 0.1 M ammonium acetate, 24 - 30 % PEG4000; microseeding