5RBO

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library A07a

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	45.215, 73.139, 52.587
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	42.790 - 1.080
R-factor	0.2008
Rwork	0.200
R-free	0.20078
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.774
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]	42.790	50.000	1.140
High resolution limit [Å]	1.080	3.210	1.070
Rmerge	0.111	0.059	1.828
Rmeas	0.120	0.064	1.980
Total number of observations	901669
Number of reflections	128567	5257	20743
<I/σ(I)>	8.21	28.93	0.99
Completeness [%]	96.9	0.981	0.915
Redundancy	6.618	5.98	6.08
CC(1/2)	0.997	0.995	0.338

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