5RE1

PanDDA analysis group deposition -- Endothiapepsin ground state model 58

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	45.176, 72.854, 52.425
Unit cell angles	90.00, 109.20, 90.00

Refinement procedure

Resolution	49.560 - 0.970
R-factor	0.2441
Rwork	0.244
R-free	0.24411
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.856
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]	49.560	50.000	1.030
High resolution limit [Å]	0.970	2.900	0.970
Rmerge	0.122	0.068	2.285
Rmeas	0.134	0.075	2.569
Total number of observations	1072661
Number of reflections	164174	7121	15226
<I/σ(I)>	7.69	23.74	0.5
Completeness [%]	91.7	0.988	0.496
Redundancy	6.162	5.84	2.1
CC(1/2)	0.996	0.993	0.164

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