5SAP

Endothiapepsin in complex with compound FU58-2

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	45.410, 73.490, 53.150
Unit cell angles	90.00, 110.15, 90.00

Refinement procedure

Resolution	42.630 - 1.040
R-factor	0.134
Rwork	0.134
R-free	0.14870
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.919
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]	42.630	42.630	1.100
High resolution limit [Å]	1.040	3.110	1.040
Rmerge	0.074	0.040	1.179
Rmeas	0.086	0.047	1.373
Total number of observations	574223
Number of reflections	152537	5905	24083
<I/σ(I)>	8.24	31.63	0.87
Completeness [%]	97.1	98.5	95
Redundancy	3.764	3.813	3.723
CC(1/2)	0.998	0.996	0.411

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