5SAN

Endothiapepsin in complex with compound FU5-4

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	44.960, 72.610, 51.630
Unit cell angles	90.00, 108.61, 90.00

Refinement procedure

Resolution	48.930 - 0.940
R-factor	0.1395
Rwork	0.139
R-free	0.14720
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.937
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]	48.930	48.930	1.000
High resolution limit [Å]	0.940	2.810	0.940
Rmerge	0.063	0.043	1.315
Rmeas	0.074	0.050	1.577
Total number of observations	711675
Number of reflections	198823	7584	30116
<I/σ(I)>	8.39	30.24	0.7
Completeness [%]	97.6	98.1	91.8
Redundancy	3.579	3.801	3.099
CC(1/2)	0.997	0.996	0.402

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