5RDQ

PanDDA analysis group deposition -- Endothiapepsin ground state model 42

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	45.287, 73.031, 52.459
Unit cell angles	90.00, 109.17, 90.00

Refinement procedure

Resolution	49.600 - 1.040
R-factor	0.1492
Rwork	0.148
R-free	0.14921
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.018
RMSD bond angle	1.927
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]	49.600	50.000	1.100
High resolution limit [Å]	1.040	3.110	1.040
Rmerge	0.049	0.035	0.868
Rmeas	0.053	0.038	0.939
Total number of observations	1051300
Number of reflections	144903	5796	23888
<I/σ(I)>	16.63	52.37	2.01
Completeness [%]	98.3	0.979	0.955
Redundancy	6.894	6.61	6.47
CC(1/2)	0.999	0.998	0.786

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