5SUG

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03H05 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	88.619, 81.882, 93.526
Unit cell angles	90.00, 108.49, 90.00

Refinement procedure

Resolution	44.350 - 1.530
R-factor	0.2058
Rwork	0.205
R-free	0.23600
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]	1.530	4.550	1.520
Rmerge		0.031	2.538
Rmeas	0.055	0.034	2.736
Total number of observations	657979	25469	100460
Number of reflections	93929	3719	14306
<I/σ(I)>	14.54	56.32	0.42
Completeness [%]	97.2	99.3	91.8
Redundancy	7.01	6.85	7.02
CC(1/2)	0.999	0.999	0.319

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