5STZ

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D04 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	88.490, 81.945, 93.723
Unit cell angles	90.00, 108.17, 90.00

Refinement procedure

Resolution	44.530 - 1.440
R-factor	0.2036
Rwork	0.203
R-free	0.22220
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]	44.530	44.530	44.530
High resolution limit [Å]	1.440	4.300	1.440
Rmerge		0.032	2.238
Rmeas	0.053	0.034	2.412
Total number of observations	795029	30390	123983
Number of reflections	112389	4396	17591
<I/σ(I)>	14.19	58.2	0.42
Completeness [%]	97.6	99.1	95
Redundancy	7.07	6.91	7.05
CC(1/2)	0.999	0.999	0.369

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