5RDJ

PanDDA analysis group deposition -- Endothiapepsin ground state model 43

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	45.300, 73.037, 52.400
Unit cell angles	90.00, 109.26, 90.00

Refinement procedure

Resolution	42.800 - 0.930
R-factor	0.1513
Rwork	0.151
R-free	0.15128
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.956
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]	42.800	50.000	0.980
High resolution limit [Å]	0.930	2.780	0.930
Rmerge	0.041	0.028	1.309
Rmeas	0.045	0.030	1.517
Total number of observations	1233283
Number of reflections	190783	7524	21948
<I/σ(I)>	17.06	53.95	0.65
Completeness [%]	92.5	0.912	0.626
Redundancy	6.137	5.8	2.38
CC(1/2)	0.999	0.999	0.319

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