5RD5

PanDDA analysis group deposition -- Endothiapepsin ground state model 27

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	45.410, 72.865, 52.626
Unit cell angles	90.00, 109.25, 90.00

Refinement procedure

Resolution	42.910 - 1.150
R-factor	0.2385
Rwork	0.238
R-free	0.23848
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.878
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]	42.910	50.000	1.160
High resolution limit [Å]	1.150	3.260	1.090
Rmerge	0.085	0.031
Rmeas	0.093	0.035
Total number of observations	654445
Number of reflections	101855	5079	943
<I/σ(I)>	11.14	42.83	0
Completeness [%]	80.9	0.988	0.043
Redundancy	6.012	5.21	0.06
CC(1/2)	0.999	0.999

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