5R2E

PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 01, 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	45.212, 73.285, 52.791
Unit cell angles	90.00, 109.77, 90.00

Refinement procedure

Resolution	42.548 - 1.098
R-factor	0.1456
Rwork	0.150
R-free	0.16450
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]	42.548	50.000	1.170
High resolution limit [Å]	1.100	3.290	1.100
Rmerge		0.051	1.901
Rmeas		0.055	2.055
Number of reflections	130568	4995	20603
<I/σ(I)>	7.89	35.38	0.74
Completeness [%]	99.2	0.995	0.971
Redundancy		7.01	6.56
CC(1/2)		0.997	0.347

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