5STI

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02H11 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	89.972, 81.825, 93.749
Unit cell angles	90.00, 108.21, 90.00

Refinement procedure

Resolution	44.530 - 1.760
R-factor	0.2222
Rwork	0.221
R-free	0.25980
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]	44.530	44.530	44.530
High resolution limit [Å]	1.760	5.220	1.750
Rmerge		0.036	2.620
Rmeas	0.079	0.039	2.833
Total number of observations	438118	17122	65346
Number of reflections	63229	2511	9525
<I/σ(I)>	11.61	41.55	0.69
Completeness [%]	97.2	99.2	90.9
Redundancy	6.93	6.82	6.86
CC(1/2)	0.999	0.999	0.356

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