5RDI

PanDDA analysis group deposition -- Endothiapepsin ground state model 40

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	45.184, 72.941, 52.438
Unit cell angles	90.00, 109.25, 90.00

Refinement procedure

Resolution	42.690 - 1.000
R-factor	0.1646
Rwork	0.164
R-free	0.16460
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.948
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]	42.690	50.000	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.059	0.031	2.351
Rmeas	0.064	0.033	2.584
Total number of observations	1104322
Number of reflections	158155	6534	21862
<I/σ(I)>	12.6	52.57	0.57
Completeness [%]	96.0	0.989	0.781
Redundancy	6.626	6.7	4.45
CC(1/2)	0.999	0.999	0.237

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