5RDF

PanDDA analysis group deposition -- Endothiapepsin ground state model 37

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	45.186, 72.981, 52.489
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	42.730 - 0.970
R-factor	0.1685
Rwork	0.168
R-free	0.16847
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.980
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]	42.730	50.000	1.030
High resolution limit [Å]	0.970	2.900	0.970
Rmerge	0.064	0.041	1.883
Rmeas	0.069	0.045	2.089
Total number of observations	1190631
Number of reflections	169122	7153	21465
<I/σ(I)>	12.92	45.3	0.67
Completeness [%]	93.2	0.984	0.695
Redundancy	6.678	6.64	3.72
CC(1/2)	0.999	0.998	0.306

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