5R3S

PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 52, 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	45.366, 72.983, 52.852
Unit cell angles	90.00, 109.60, 90.00

Refinement procedure

Resolution	39.664 - 1.048
R-factor	0.1332
Rwork	0.133
R-free	0.14190
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]	39.664	50.000	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge		0.058	1.771
Rmeas		0.062	1.920
Number of reflections	151032	5770	24085
<I/σ(I)>	8.46	33.17	0.82
Completeness [%]	99.7	0.996	0.986
Redundancy		7.02	6.58
CC(1/2)		0.996	0.398

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