5SAO

Endothiapepsin in complex with compound FU58-1

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	2018-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.310, 72.910, 52.620
Unit cell angles	90.00, 109.78, 90.00

Refinement procedure

Resolution	42.640 - 1.000
R-factor	0.1315
Rwork	0.131
R-free	0.14580
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.640	42.640	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.040	0.022	1.013
Rmeas	0.047	0.026	1.179
Total number of observations	611157
Number of reflections	158879	6404	21847
<I/σ(I)>	13.59	54.19	1.05
Completeness [%]	91.6	97	78
Redundancy	3.847	3.848	3.689
CC(1/2)	0.999	0.999	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M NaAc pH 4.6, 0.1 M NH4Ac pH 7.0, 27% (w/v) PEG 4000, 1.5µL protein + 1.5µL reservoir + 0.1µL seeds