5RC2

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E11b

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	45.230, 73.009, 52.512
Unit cell angles	90.00, 108.95, 90.00

Refinement procedure

Resolution	42.820 - 0.970
R-factor	0.1541
Rwork	0.154
R-free	0.15408
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	2.257
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]	42.820	50.000	1.030
High resolution limit [Å]	0.970	2.900	0.970
Rmerge	0.057	0.036	1.725
Rmeas	0.061	0.039	1.957
Total number of observations	1189329
Number of reflections	176537	7112	26275
<I/σ(I)>	13.06	46.68	0.71
Completeness [%]	97.4	0.979	0.852
Redundancy	6.392	6.49	3.8
CC(1/2)	0.999	0.998	0.308

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