5RC7

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F11a

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	45.186, 73.094, 52.386
Unit cell angles	90.00, 109.02, 90.00

Refinement procedure

Resolution	49.580 - 0.970
R-factor	0.1571
Rwork	0.156
R-free	0.15709
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.877
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]	49.580	50.000	1.030
High resolution limit [Å]	0.970	2.900	0.970
Rmerge	0.056	0.039	1.972
Rmeas	0.061	0.043	2.192
Total number of observations	1181544
Number of reflections	173350	7106	22659
<I/σ(I)>	12.39	41.78	0.63
Completeness [%]	95.3	0.977	0.733
Redundancy	6.474	6.37	3.71
CC(1/2)	0.999	0.998	0.273

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