5R25

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F08, 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	45.210, 72.990, 52.569
Unit cell angles	90.00, 109.32, 90.00

Refinement procedure

Resolution	29.397 - 1.078
R-factor	0.1159
Rwork	0.116
R-free	0.12470
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]	29.397	50.000	1.140
High resolution limit [Å]	1.080	3.230	1.080
Rmerge	0.052	0.036	0.570
Rmeas	0.057	0.039	0.618
Total number of observations	943320
Number of reflections	137805	5229	21936
<I/σ(I)>	15.96	48.91	2.78
Completeness [%]	99.6	0.991	0.983
Redundancy	6.845	6.75	6.53
CC(1/2)	0.999	0.998	0.881

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