5RDY

PanDDA analysis group deposition -- Endothiapepsin ground state model 55

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	45.370, 72.914, 52.754
Unit cell angles	90.00, 109.15, 90.00

Refinement procedure

Resolution	49.880 - 1.130
R-factor	0.215
Rwork	0.214
R-free	0.21501
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.763
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]	49.880	50.000	1.130
High resolution limit [Å]	1.130	3.200	1.070
Rmerge	0.167	0.057	1.187
Rmeas	0.185	0.063	1.679
Total number of observations	630213
Number of reflections	112409	5424	431
<I/σ(I)>	7.13	31.37
Completeness [%]	83.0	0.992	0.019
Redundancy	5.286	5.36	0.02
CC(1/2)	0.997	0.997

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