5RCY

PanDDA analysis group deposition -- Endothiapepsin ground state model 20

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	45.328, 73.247, 52.471
Unit cell angles	90.00, 109.09, 90.00

Refinement procedure

Resolution	42.870 - 1.110
R-factor	0.1593
Rwork	0.159
R-free	0.15932
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
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]	42.870	50.000	1.170
High resolution limit [Å]	1.110	3.300	1.100
Rmerge	0.071	0.040	1.868
Rmeas	0.077	0.043	2.029
Total number of observations	860561
Number of reflections	121523	4918	19373
<I/σ(I)>	11	42.64	0.83
Completeness [%]	98.6	0.99	0.924
Redundancy	6.707	6.46	5.98
CC(1/2)	0.999	0.998	0.316

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