5R2D

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H11, DMSO-free

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	45.387, 72.949, 52.834
Unit cell angles	90.00, 109.69, 90.00

Refinement procedure

Resolution	42.733 - 0.919
R-factor	0.1218
Rwork	0.122
R-free	0.12520
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.733	50.000	0.980
High resolution limit [Å]	0.920	2.750	0.920
Rmerge	0.047	0.031	1.831
Rmeas	0.051	0.034	2.064
Total number of observations	1278981
Number of reflections	192682	8465	16625
<I/σ(I)>	14.72	56.97	0.55
Completeness [%]	86.0	0.992	0.46
Redundancy	6.637	6.91	2.16
CC(1/2)	0.999	0.999	0.264

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG4000