5SAM

Endothiapepsin in complex with compound FU5-3

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	45.340, 73.270, 52.970
Unit cell angles	90.00, 109.76, 90.00

Refinement procedure

Resolution	42.670 - 1.200
R-factor	0.1389
Rwork	0.138
R-free	0.16360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.997
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]	42.670	42.670	1.270
High resolution limit [Å]	1.200	3.590	1.200
Rmerge	0.066	0.019	1.150
Rmeas	0.078	0.022	1.368
Total number of observations	338920
Number of reflections	99863	3840	15903
<I/σ(I)>	10.77	55.96	0.94
Completeness [%]	98.0	98.1	97
Redundancy	3.394	3.42	3.361
CC(1/2)	0.999	0.999	0.388

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