5RC3

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F03a

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	45.349, 72.941, 52.592
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	42.860 - 0.980
R-factor	0.1635
Rwork	0.163
R-free	0.16348
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	2.073
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]	42.860	50.000	1.040
High resolution limit [Å]	0.980	2.930	0.980
Rmerge	0.072	0.056	1.661
Rmeas	0.078	0.060	1.872
Total number of observations	1187655
Number of reflections	172856	7012	26422
<I/σ(I)>	11.28	35.15	0.74
Completeness [%]	97.9	0.989	0.881
Redundancy	6.523	6.79	4.15
CC(1/2)	0.997	0.995	0.318

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