5STU

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03C07 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	88.696, 82.109, 93.743
Unit cell angles	90.00, 108.49, 90.00

Refinement procedure

Resolution	44.450 - 1.550
R-factor	0.2118
Rwork	0.211
R-free	0.24200
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]	44.450	44.450	44.450
High resolution limit [Å]	1.550	4.620	1.550
Rmerge		0.048	2.172
Rmeas	0.066	0.053	2.354
Total number of observations	641507	24575	99689
Number of reflections	92385	3565	14602
<I/σ(I)>	11.77	39.85	0.51
Completeness [%]	99.5	99.3	97.5
Redundancy	6.94	6.89	6.83
CC(1/2)	0.998	0.996	0.437

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