5RC4

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a

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	45.238, 72.821, 52.411
Unit cell angles	90.00, 109.25, 90.00

Refinement procedure

Resolution	42.740 - 1.000
R-factor	0.1597
Rwork	0.159
R-free	0.15972
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.809
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]	42.740	50.000	0.970
High resolution limit [Å]	1.000	2.750	0.920
Rmerge	0.049	0.038	1.590
Rmeas	0.053	0.041	1.811
Total number of observations	1267948
Number of reflections	162625	8168	18135
<I/σ(I)>	15.9	46.81	0.69
Completeness [%]	87.7	0.963	0.504
Redundancy	6.477	6.36	2.17
CC(1/2)	0.998	0.997	0.267

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