5RBS

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C08a

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	45.229, 73.118, 52.356
Unit cell angles	90.00, 109.10, 90.00

Refinement procedure

Resolution	42.780 - 1.000
R-factor	0.1613
Rwork	0.161
R-free	0.16134
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.962
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]	42.780	50.000	1.060
High resolution limit [Å]	1.000	2.980	1.000
Rmerge	0.065	0.041	1.378
Rmeas	0.071	0.045	1.526
Total number of observations	1128952
Number of reflections	163838	6544	26016
<I/σ(I)>	12.55	42.67	0.91
Completeness [%]	98.5	0.982	0.921
Redundancy	6.544	6.41	4.95
CC(1/2)	0.999	0.997	0.475

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