5R2C

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H05, 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	45.554, 73.106, 52.917
Unit cell angles	90.00, 109.84, 90.00

Refinement procedure

Resolution	42.850 - 1.184
R-factor	0.1625
Rwork	0.161
R-free	0.17780
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]	42.850	50.000	1.260
High resolution limit [Å]	1.180	3.540	1.180
Rmerge	0.102	0.053	2.438
Rmeas	0.110	0.057	2.645
Total number of observations	702969
Number of reflections	104556	4031	16034
<I/σ(I)>	8.66	34.84	0.56
Completeness [%]	98.8	0.996	0.939
Redundancy	6.719	6.81	6.12
CC(1/2)	0.998	0.997	0.470

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