5R22

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry E11, 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	45.335, 72.989, 52.762
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	42.805 - 1.098
R-factor	0.1566
Rwork	0.156
R-free	0.17010
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]	42.805	50.000	1.160
High resolution limit [Å]	1.100	3.280	1.100
Rmerge	0.085	0.057	2.357
Rmeas	0.092	0.061	2.555
Total number of observations	895581
Number of reflections	131339	5044	20424
<I/σ(I)>	9.02	33.11	0.58
Completeness [%]	99.1	0.995	0.952
Redundancy	6.793	7	6.29
CC(1/2)	0.998	0.996	0.397

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