5STQ

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B03 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	88.036, 85.958, 93.528
Unit cell angles	90.00, 110.93, 90.00

Refinement procedure

Resolution	43.680 - 1.500
R-factor	0.2193
Rwork	0.219
R-free	0.25340
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]	43.680	43.680	43.680
High resolution limit [Å]	1.500	4.480	1.500
Rmerge		0.038	1.792
Rmeas	0.060	0.041	1.937
Total number of observations	723375	27917	114874
Number of reflections	103940	3989	16672
<I/σ(I)>	13.21	47.74	0.7
Completeness [%]	99.8	99.5	99.6
Redundancy	6.96	7	6.89
CC(1/2)	0.999	0.998	0.389

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