5STF

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02H02 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	88.496, 81.946, 93.645
Unit cell angles	90.00, 108.39, 90.00

Refinement procedure

Resolution	44.640 - 1.450
R-factor	0.2054
Rwork	0.205
R-free	0.23570
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]	44.640	44.640	44.640
High resolution limit [Å]	1.450	4.320	1.450
Rmerge		0.030	2.492
Rmeas	0.053	0.032	2.688
Total number of observations	776686	30038	120710
Number of reflections	111093	4313	17411
<I/σ(I)>	13.96	58.59	0.47
Completeness [%]	98.5	99.4	95.7
Redundancy	6.99	6.96	6.93
CC(1/2)	0.999	0.999	0.356

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