5SAL

Endothiapepsin in complex with compound FU5-2

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, 73.500, 53.120
Unit cell angles	90.00, 110.21, 90.00

Refinement procedure

Resolution	42.550 - 1.000
R-factor	0.1442
Rwork	0.144
R-free	0.15990
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.980
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]	42.550	42.550	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.076	0.049	1.211
Rmeas	0.088	0.057	1.433
Total number of observations	638330
Number of reflections	173459	6582	27794
<I/σ(I)>	7.64	26.61	0.79
Completeness [%]	98.4	98.2	97.8
Redundancy	3.68	3.814	3.458
CC(1/2)	0.997	0.995	0.356

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