5RD6

PanDDA analysis group deposition -- Endothiapepsin ground state model 28

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	45.163, 73.214, 52.349
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	42.740 - 1.130
R-factor	0.1554
Rwork	0.155
R-free	0.15537
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.959
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]	42.740	50.000	1.200
High resolution limit [Å]	1.130	3.370	1.130
Rmerge	0.071	0.037	1.297
Rmeas	0.077	0.040	1.403
Total number of observations	822851
Number of reflections	113450	4605	18649
<I/σ(I)>	11.97	46.45	1.22
Completeness [%]	98.6	0.993	0.954
Redundancy	6.883	6.94	6.41
CC(1/2)	0.999	0.999	0.620

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