5SU2

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D10 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	87.768, 81.535, 92.644
Unit cell angles	90.00, 107.93, 90.00

Refinement procedure

Resolution	44.070 - 1.850
R-factor	0.2699
Rwork	0.268
R-free	0.31560
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]	44.070	44.070	44.070
High resolution limit [Å]	1.850	5.520	1.850
Rmerge		0.062	2.956
Rmeas	0.125	0.068	3.211
Total number of observations	354571	13462	48813
Number of reflections	51880	2062	7495
<I/σ(I)>	7.81	27.63	0.5
Completeness [%]	98.0	99.7	88
Redundancy	6.83	6.53	6.51
CC(1/2)	0.997	0.996	0.332

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