5RDN

PanDDA analysis group deposition -- Endothiapepsin ground state model 47

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	45.196, 73.352, 52.475
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	42.710 - 0.980
R-factor	0.155
Rwork	0.155
R-free	0.15505
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.938
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]	42.710	50.000	1.040
High resolution limit [Å]	0.980	2.950	0.980
Rmerge	0.075	0.051	1.360
Rmeas	0.081	0.056	1.502
Total number of observations	1126155
Number of reflections	163586	6731	22505
<I/σ(I)>	9.98	30.38	0.86
Completeness [%]	94.6	0.97	0.766
Redundancy	6.534	6.08	4.18
CC(1/2)	0.998	0.996	0.470

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