5R29

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G09, 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	45.299, 73.239, 52.705
Unit cell angles	90.00, 109.26, 90.00

Refinement procedure

Resolution	41.156 - 1.105
R-factor	0.1534
Rwork	0.151
R-free	0.16370
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]	41.156	50.000	1.170
High resolution limit [Å]	1.110	3.310	1.110
Rmerge	0.078	0.037	2.470
Rmeas	0.084	0.040	2.685
Total number of observations	871310
Number of reflections	128008	4937	19806
<I/σ(I)>	10.25	46.32	0.49
Completeness [%]	99.0	0.997	0.947
Redundancy	6.785	6.86	6.23
CC(1/2)	0.999	0.999	0.281

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