5R3Z

PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 59, 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	45.170, 73.270, 52.542
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	41.079 - 1.067
R-factor	0.1489
Rwork	0.147
R-free	0.17060
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]	41.079	50.000	1.130
High resolution limit [Å]	1.070	3.190	1.070
Rmerge		0.038	2.441
Rmeas		0.041	2.644
Number of reflections	142135	5443	22100
<I/σ(I)>	10.17	45.18	0.71
Completeness [%]	99.1	0.996	0.956
Redundancy		6.87	6.33
CC(1/2)		0.998	0.275

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