5STL

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03A02 from the F2X-Universal Library

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	2020-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	88.066, 81.942, 93.690
Unit cell angles	90.00, 108.29, 90.00

Refinement procedure

Resolution	40.970 - 1.510
R-factor	0.2113
Rwork	0.211
R-free	0.24480
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.970	40.970	40.970
High resolution limit [Å]	1.510	4.510	1.510
Rmerge		0.032	2.898
Rmeas	0.061	0.035	3.135
Total number of observations	688071	26573	109106
Number of reflections	99008	3819	15847
<I/σ(I)>	12.15	53.37	0.33
Completeness [%]	99.8	99.5	99.3
Redundancy	6.95	6.96	6.88
CC(1/2)	0.999	0.999	0.276

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	19% PEG4000, 3% DMSO, 0.1 M Tris, pH 8.5, 0.2 M lithium sulfate