5SAS

Endothiapepsin in complex with compound FU290-2

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	45.300, 73.060, 52.640
Unit cell angles	90.00, 109.45, 90.00

Refinement procedure

Resolution	42.720 - 1.170
R-factor	0.1405
Rwork	0.140
R-free	0.15610
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.989
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]	42.720	42.720	1.240
High resolution limit [Å]	1.170	3.490	1.170
Rmerge	0.069	0.029	1.407
Rmeas	0.080	0.033	1.645
Total number of observations	401189
Number of reflections	107431	4116	16775
<I/σ(I)>	9.62	40.75	0.75
Completeness [%]	98.0	98.4	95.1
Redundancy	3.734	3.775	3.681
CC(1/2)	0.999	0.998	0.366

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