5R27

PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G03, 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	45.243, 73.059, 52.631
Unit cell angles	90.00, 109.66, 90.00

Refinement procedure

Resolution	42.605 - 1.029
R-factor	0.1254
Rwork	0.123
R-free	0.14160
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]	42.605	50.000	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.073	0.054	1.163
Rmeas	0.079	0.058	1.257
Total number of observations	1077751
Number of reflections	151701	6017	23305
<I/σ(I)>	10.8	35.27	1.19
Completeness [%]	95.3	0.99	0.909
Redundancy	7.104	6.98	6.33
CC(1/2)	0.998	0.997	0.601

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