5RBX

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D10a

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	45.190, 73.296, 52.495
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	49.690 - 1.000
R-factor	0.1528
Rwork	0.152
R-free	0.15279
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.971
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]	49.690	50.000	1.030
High resolution limit [Å]	1.000	2.900	0.970
Rmerge	0.052	0.036	1.602
Rmeas	0.056	0.039	1.778
Total number of observations	1199327
Number of reflections	142089	7118	22292
<I/σ(I)>	14.73	50.04	0.82
Completeness [%]	93.8	0.98	0.724
Redundancy	6.69	6.49	3.87
CC(1/2)	0.999	0.997	0.312

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