5RDL

PanDDA analysis group deposition -- Endothiapepsin ground state model 45

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	45.495, 73.170, 52.731
Unit cell angles	90.00, 109.34, 90.00

Refinement procedure

Resolution	49.800 - 1.090
R-factor	0.1661
Rwork	0.166
R-free	0.16612
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.993
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]	49.800	50.000	1.150
High resolution limit [Å]	1.090	3.250	1.080
Rmerge	0.075	0.051	1.729
Rmeas	0.082	0.056	1.880
Total number of observations	908291
Number of reflections	128850	5161	21102
<I/σ(I)>	10.5	31.37	0.84
Completeness [%]	99.0	0.984	0.953
Redundancy	6.672	6.47	6.13
CC(1/2)	0.998	0.996	0.510

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