5RBU

PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D01a

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	45.234, 73.321, 52.509
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	49.590 - 1.010
R-factor	0.1649
Rwork	0.165
R-free	0.16494
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.015
RMSD bond angle	2.093
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]	49.590	50.000	1.060
High resolution limit [Å]	1.010	2.980	1.000
Rmerge	0.065	0.044	2.333
Rmeas	0.070	0.047	2.551
Total number of observations	1128796
Number of reflections	154829	6556	22925
<I/σ(I)>	10.89	39.92	0.53
Completeness [%]	94.7	0.979	0.807
Redundancy	6.764	6.57	4.91
CC(1/2)	0.998	0.997	0.333

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