5RCK

PanDDA analysis group deposition -- Endothiapepsin ground state model 05

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	45.327, 72.788, 52.473
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	42.790 - 0.920
R-factor	0.1554
Rwork	0.155
R-free	0.15542
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.930
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]	42.790	50.000	0.970
High resolution limit [Å]	0.920	2.750	0.920
Rmerge	0.074	0.055	2.137
Rmeas	0.080	0.059	2.384
Total number of observations	1265730
Number of reflections	178977	8357	15374
<I/σ(I)>	10.92	34.6	0.6
Completeness [%]	84.5	0.985	0.427
Redundancy	6.713	6.59	2.15
CC(1/2)	0.997	0.995	0.250

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