5RD4

PanDDA analysis group deposition -- Endothiapepsin ground state model 26

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	45.421, 72.722, 52.657
Unit cell angles	90.00, 109.21, 90.00

Refinement procedure

Resolution	42.930 - 1.180
R-factor	0.186
Rwork	0.185
R-free	0.18599
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.827
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]	42.930	50.000	1.250
High resolution limit [Å]	1.180	3.530	1.180
Rmerge	0.095	0.040	1.578
Rmeas	0.104	0.043	1.729
Total number of observations	620269
Number of reflections	91687	4026	8248
<I/σ(I)>	11	39.36	1.05
Completeness [%]	91.5	0.994	0.483
Redundancy	6.411	6.05	2.77
CC(1/2)	0.999	0.998	0.363

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