5RDE

PanDDA analysis group deposition -- Endothiapepsin ground state model 36

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, 73.020, 52.383
Unit cell angles	90.00, 109.07, 90.00

Refinement procedure

Resolution	49.560 - 1.010
R-factor	0.1578
Rwork	0.157
R-free	0.15777
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.929
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	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.053	0.032	1.571
Rmeas	0.058	0.035	1.724
Total number of observations	1113167
Number of reflections	159151	6329	25863
<I/σ(I)>	13.76	52.61	0.86
Completeness [%]	99.0	0.984	0.948
Redundancy	6.644	6.6	5.51
CC(1/2)	0.999	0.999	0.372

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