8C6P

Fragment screening hit I bound to endothiapepsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9202
Spacegroup name	P 1 21 1
Unit cell lengths	45.190, 73.930, 53.040
Unit cell angles	90.00, 110.02, 90.00

Refinement procedure

Resolution	34.990 - 1.100
R-factor	0.1279
Rwork	0.127
R-free	0.14200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.942
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]	34.990	1.400
High resolution limit [Å]	1.100	1.100
Rmeas	0.046
Number of reflections	128316	128316
<I/σ(I)>	24.72
Completeness [%]	99.7
Redundancy	6.65
CC(1/2)	0.990	0.980

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