5RD8

PanDDA analysis group deposition -- Endothiapepsin ground state model 30

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	45.202, 72.978, 52.357
Unit cell angles	90.00, 109.17, 90.00

Refinement procedure

Resolution	39.360 - 0.980
R-factor	0.1515
Rwork	0.151
R-free	0.15152
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.953
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]	39.360	50.000	1.040
High resolution limit [Å]	0.980	2.930	0.980
Rmerge	0.051	0.031	1.992
Rmeas	0.056	0.034	2.216
Total number of observations	1167541
Number of reflections	170022	6907	24175
<I/σ(I)>	13.78	52.5	0.69
Completeness [%]	96.7	0.979	0.809
Redundancy	6.519	6.5	4.14
CC(1/2)	0.999	0.999	0.294

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% PEG 4000