5SAK

Endothiapepsin in complex with compound FU5-1

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	45.330, 73.690, 52.740
Unit cell angles	90.00, 109.70, 90.00

Refinement procedure

Resolution	42.680 - 1.100
R-factor	0.1436
Rwork	0.143
R-free	0.15930
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.208
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]	42.680	42.680	1.170
High resolution limit [Å]	1.100	3.300	1.100
Rmerge	0.070	0.031	1.461
Rmeas	0.082	0.036	1.720
Total number of observations	468582
Number of reflections	127768	4894	19598
<I/σ(I)>	8.93	37.48	0.7
Completeness [%]	97.9	97.9	93.2
Redundancy	3.667	3.719	3.543
CC(1/2)	0.999	0.998	0.316

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