5RBV

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D04a

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	45.231, 72.966, 52.337
Unit cell angles	90.00, 109.17, 90.00

Refinement procedure

Resolution	49.480 - 0.980
R-factor	0.1669
Rwork	0.166
R-free	0.16688
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	1.902
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]	49.480	50.000	1.120
High resolution limit [Å]	0.980	3.160	1.050
Rmerge	0.144	0.082	1.730
Rmeas	0.158	0.090	1.889
Total number of observations	907032
Number of reflections	171880	5554	19098
<I/σ(I)>	6.69	19.73	0.87
Completeness [%]	96.6	0.99	0.806
Redundancy	6.384	5.48	4.96
CC(1/2)	0.994	0.991	0.278

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