5R36

PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 30, DMSO-Free

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	45.204, 73.405, 52.479
Unit cell angles	90.00, 109.33, 90.00

Refinement procedure

Resolution	42.655 - 1.008
R-factor	0.1341
Rwork	0.132
R-free	0.14070
Structure solution method	FOURIER SYNTHESIS
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]	42.655	50.000	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge		0.043	1.799
Rmeas		0.046	1.957
Number of reflections	161812	6421	23426
<I/σ(I)>	11.27	42.14	0.76
Completeness [%]	95.3	0.994	0.854
Redundancy		6.93	5.51
CC(1/2)		0.997	0.398

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% PEG4000