5RDH

PanDDA analysis group deposition -- Endothiapepsin ground state model 39

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	45.266, 72.916, 52.509
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	42.750 - 0.850
R-factor	0.3343
Rwork	0.334
R-free	0.33435
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.730
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]	42.750	50.000	0.880
High resolution limit [Å]	0.850	2.480	0.850
Rmerge	0.068	0.039
Rmeas	0.076	0.043
Total number of observations	1101425
Number of reflections	183213	11191	490
<I/σ(I)>	13.25	35.52	0
Completeness [%]	64.2	0.972	0.01
Redundancy	5.648	4.82	0.01
CC(1/2)	0.999	0.998

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