5R1Y

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D10, 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	45.223, 72.837, 52.619
Unit cell angles	90.00, 109.04, 90.00

Refinement procedure

Resolution	42.749 - 1.038
R-factor	0.1307
Rwork	0.131
R-free	0.13940
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]	42.749	50.000	1.100
High resolution limit [Å]	1.040	3.110	1.040
Rmerge	0.098	0.067	1.854
Rmeas	0.106	0.072	2.014
Total number of observations	1059275
Number of reflections	154475	5895	24686
<I/σ(I)>	7.8	28.72	0.69
Completeness [%]	99.7	0.996	0.987
Redundancy	6.857	7.02	6.5
CC(1/2)	0.997	0.995	0.354

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