5RCI

PanDDA analysis group deposition -- Endothiapepsin ground state model 03

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	45.140, 72.759, 52.398
Unit cell angles	90.00, 109.38, 90.00

Refinement procedure

Resolution	42.620 - 1.230
R-factor	0.1617
Rwork	0.161
R-free	0.16169
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.926
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]	42.620	50.000	1.300
High resolution limit [Å]	1.230	3.660	1.230
Rmerge	0.077	0.052	1.184
Rmeas	0.083	0.056	1.286
Total number of observations	620736
Number of reflections	87494	3586	14213
<I/σ(I)>	11.82	31.75	1.77
Completeness [%]	98.5	0.995	0.943
Redundancy	6.734	6.81	6.11
CC(1/2)	0.998	0.997	0.622

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