5RCH

PanDDA analysis group deposition -- Endothiapepsin ground state model 02

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	45.637, 73.348, 52.977
Unit cell angles	90.00, 109.55, 90.00

Refinement procedure

Resolution	49.970 - 1.220
R-factor	0.1773
Rwork	0.176
R-free	0.17733
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.806
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]	49.970	50.000	1.250
High resolution limit [Å]	1.220	3.520	1.180
Rmerge	0.104	0.039	3.390
Rmeas	0.114	0.043	3.735
Total number of observations	620082
Number of reflections	90637	4131	4369
<I/σ(I)>	10.1	41.39	0.46
Completeness [%]	87.8	0.992	0.249
Redundancy	6.475	6.16	1.26
CC(1/2)	0.999	0.998	0.228

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