5RD3

PanDDA analysis group deposition -- Endothiapepsin ground state model 25

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	45.233, 72.925, 52.378
Unit cell angles	90.00, 109.23, 90.00

Refinement procedure

Resolution	42.740 - 0.930
R-factor	0.152
Rwork	0.152
R-free	0.15199
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.939
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]	42.740	50.000	0.990
High resolution limit [Å]	0.930	2.780	0.930
Rmerge	0.062	0.047	1.528
Rmeas	0.067	0.051	1.715
Total number of observations	1252678
Number of reflections	180315	8028	17994
<I/σ(I)>	13.24	40.01	0.77
Completeness [%]	88.2	0.98	0.517
Redundancy	6.594	6.56	2.48
CC(1/2)	0.998	0.996	0.320

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