5RDZ

PanDDA analysis group deposition -- Endothiapepsin ground state model 56

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	45.243, 73.001, 52.486
Unit cell angles	90.00, 109.19, 90.00

Refinement procedure

Resolution	49.620 - 1.140
R-factor	0.1522
Rwork	0.152
R-free	0.15223
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.965
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]	49.620	50.000	1.200
High resolution limit [Å]	1.140	3.400	1.140
Rmerge	0.058	0.039	0.446
Rmeas	0.063	0.043	0.485
Total number of observations	792918
Number of reflections	111441	4434	18198
<I/σ(I)>	17.73	44.45	4.11
Completeness [%]	99.1	0.977	0.954
Redundancy	6.753	6.31	6.15
CC(1/2)	0.999	0.997	0.921

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