5STX

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D01 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	88.495, 81.823, 93.436
Unit cell angles	90.00, 108.35, 90.00

Refinement procedure

Resolution	44.600 - 1.500
R-factor	0.2118
Rwork	0.211
R-free	0.24010
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]	44.600	44.600	44.600
High resolution limit [Å]	1.500	4.470	1.500
Rmerge		0.039	2.700
Rmeas	0.069	0.043	2.923
Total number of observations	693926	26568	106833
Number of reflections	101117	3904	15838
<I/σ(I)>	11.66	45.38	0.39
Completeness [%]	99.4	99.4	96.5
Redundancy	6.86	6.81	6.75
CC(1/2)	0.999	0.998	0.375

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