5SAR

Endothiapepsin in complex with compound FU290-1

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	45.230, 73.150, 52.770
Unit cell angles	90.00, 109.53, 90.00

Refinement procedure

Resolution	41.130 - 0.980
R-factor	0.1638
Rwork	0.164
R-free	0.17540
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.148
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]	41.130	41.130	1.040
High resolution limit [Å]	0.980	2.930	0.980
Rmerge	0.116	0.093	1.043
Rmeas	0.135	0.109	1.217
Total number of observations	667615
Number of reflections	175062	6839	27163
<I/σ(I)>	5.47	14.45	0.75
Completeness [%]	94.4	96.9	90.9
Redundancy	3.814	3.83	3.63
CC(1/2)	0.987	0.978	0.466

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