5RCG

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H11a

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	45.235, 73.080, 52.305
Unit cell angles	90.00, 109.10, 90.00

Refinement procedure

Resolution	40.970 - 1.230
R-factor	0.1556
Rwork	0.155
R-free	0.15561
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.814
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]	40.970	50.000	1.310
High resolution limit [Å]	1.230	3.690	1.230
Rmerge	0.083	0.056	0.652
Rmeas	0.090	0.061	0.705
Total number of observations	609737
Number of reflections	84651	3442	13541
<I/σ(I)>	12.64	29.37	2.86
Completeness [%]	96.7	0.971	0.913
Redundancy	6.844	6.22	6.24
CC(1/2)	0.997	0.996	0.879

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