5RDW

PanDDA analysis group deposition -- Endothiapepsin ground state model 53

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	45.099, 72.896, 52.350
Unit cell angles	90.00, 109.09, 90.00

Refinement procedure

Resolution	49.520 - 1.030
R-factor	0.1741
Rwork	0.173
R-free	0.17405
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.917
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]	49.520	50.000	1.090
High resolution limit [Å]	1.030	3.070	1.030
Rmerge	0.074	0.043	1.454
Rmeas	0.080	0.046	1.586
Total number of observations	1056112
Number of reflections	150017	6027	24461
<I/σ(I)>	11.73	42.14	0.97
Completeness [%]	99.1	0.994	0.953
Redundancy	6.689	6.73	6.08
CC(1/2)	0.999	0.998	0.454

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