8C6S

Fragment screening hit III 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)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	45.390, 73.420, 53.200
Unit cell angles	90.00, 110.02, 90.00

Refinement procedure

Resolution	36.880 - 1.100
R-factor	0.1355
Rwork	0.135
R-free	0.14880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.001
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]	36.880	1.200
High resolution limit [Å]	1.100	1.100
Rmeas	0.098
Number of reflections	124155	124155
<I/σ(I)>	12.44
Completeness [%]	93.6
Redundancy	6.18
CC(1/2)	0.990	0.095

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