5RBY

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D11b

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	45.240, 73.245, 52.590
Unit cell angles	90.00, 109.14, 90.00

Refinement procedure

Resolution	28.170 - 1.100
R-factor	0.1489
Rwork	0.148
R-free	0.14889
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	2.121
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]	28.170	50.000	1.030
High resolution limit [Å]	1.100	2.900	0.970
Rmerge	0.064	0.042	2.078
Rmeas	0.070	0.046	2.363
Total number of observations	1184259
Number of reflections	121886	7197	25607
<I/σ(I)>	10.96	39.16	0.53
Completeness [%]	96.8	0.982	0.824
Redundancy	6.342	6.37	3.62
CC(1/2)	0.999	0.998	0.263

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