5SU4

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E02 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	89.380, 81.636, 93.598
Unit cell angles	90.00, 109.05, 90.00

Refinement procedure

Resolution	44.240 - 1.660
R-factor	0.346
Rwork	0.346
R-free	0.35720
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]	44.240	44.240	44.240
High resolution limit [Å]	1.660	4.960	1.660
Rmerge		0.036	2.245
Rmeas	0.057	0.039	2.433
Total number of observations	505983	19036	75868
Number of reflections	73955	2883	11282
<I/σ(I)>	13.47	49.63	0.48
Completeness [%]	98.9	99.2	93.6
Redundancy	6.84	6.6	6.72
CC(1/2)	0.999	0.998	0.415

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