5SAT

Endothiapepsin in complex with compound FU66-1

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	45.170, 73.400, 52.560
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	49.590 - 1.400
R-factor	0.163
Rwork	0.161
R-free	0.20540
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.284
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]	49.590	49.590	1.480
High resolution limit [Å]	1.400	4.180	1.400
Rmerge	0.080	0.020	1.579
Rmeas	0.095	0.024	1.877
Total number of observations	212653
Number of reflections	62630	2417	10025
<I/σ(I)>	9.84	49.74	0.72
Completeness [%]	98.0	98.1	97.3
Redundancy	3.395	3.393	3.341
CC(1/2)	0.999	0.999	0.309

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