5SAQ

Endothiapepsin in complex with compound FU58-3

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	45.430, 73.380, 53.060
Unit cell angles	90.00, 109.90, 90.00

Refinement procedure

Resolution	41.260 - 1.020
R-factor	0.1395
Rwork	0.139
R-free	0.15680
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.101
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]	41.260	41.260	1.080
High resolution limit [Å]	1.020	3.050	1.020
Rmerge	0.082	0.047	1.089
Rmeas	0.095	0.054	1.303
Total number of observations	586735
Number of reflections	159315	6237	22994
<I/σ(I)>	7.65	28.11	0.84
Completeness [%]	95.8	98.4	85.7
Redundancy	3.683	3.821	3.217
CC(1/2)	0.997	0.995	0.409

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