5RCO

PanDDA analysis group deposition -- Endothiapepsin ground state model 09

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	45.103, 72.882, 52.387
Unit cell angles	90.00, 109.20, 90.00

Refinement procedure

Resolution	42.630 - 1.210
R-factor	0.1529
Rwork	0.152
R-free	0.15293
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.904
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]	42.630	50.000	1.290
High resolution limit [Å]	1.210	3.630	1.210
Rmerge	0.096	0.053	1.006
Rmeas	0.105	0.058	1.091
Total number of observations	636052
Number of reflections	88981	3679	14320
<I/σ(I)>	11.67	34.67	2.13
Completeness [%]	97.4	0.993	0.923
Redundancy	6.784	6.57	6.15
CC(1/2)	0.997	0.996	0.752

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