5RDU

PanDDA analysis group deposition -- Endothiapepsin ground state model 51

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	45.100, 73.180, 52.188
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	49.400 - 1.050
R-factor	0.2036
Rwork	0.203
R-free	0.20359
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.884
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]	49.400	50.000	1.120
High resolution limit [Å]	1.050	3.160	1.050
Rmerge	0.097	0.051	1.575
Rmeas	0.105	0.055	1.719
Total number of observations	964218
Number of reflections	138840	5567	22745
<I/σ(I)>	9.44	35.17	0.82
Completeness [%]	99.1	0.991	0.956
Redundancy	6.6	6.68	6.15
CC(1/2)	0.998	0.997	0.404

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