5STV

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03C11 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	2020-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	89.158, 81.908, 93.471
Unit cell angles	90.00, 108.38, 90.00

Refinement procedure

Resolution	44.350 - 1.500
R-factor	0.2129
Rwork	0.212
R-free	0.24180
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]	44.350	44.350	44.350
High resolution limit [Å]	1.500	4.460	1.490
Rmerge		0.044	2.581
Rmeas	0.067	0.047	2.794
Total number of observations	703628	27376	105211
Number of reflections	102298	3959	15648
<I/σ(I)>	11.03	39.22	0.44
Completeness [%]	99.0	99.4	94
Redundancy	6.88	6.91	6.72
CC(1/2)	0.999	0.998	0.362

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