5R26

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G02, 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	45.327, 73.016, 52.957
Unit cell angles	90.00, 109.64, 90.00

Refinement procedure

Resolution	42.691 - 1.058
R-factor	0.1325
Rwork	0.132
R-free	0.15110
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]	42.691	50.000	1.120
High resolution limit [Å]	1.060	3.170	1.060
Rmerge	0.073	0.043	1.567
Rmeas	0.079	0.046	1.695
Total number of observations	1008965
Number of reflections	146689	5611	23145
<I/σ(I)>	10.63	42.72	0.87
Completeness [%]	99.3	0.995	0.974
Redundancy	6.878	6.99	6.55
CC(1/2)	0.999	0.998	0.448

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