5SU1

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D08 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	88.944, 81.745, 93.491
Unit cell angles	90.00, 108.35, 90.00

Refinement procedure

Resolution	44.370 - 1.570
R-factor	0.2046
Rwork	0.204
R-free	0.22880
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]	44.370	44.370	44.370
High resolution limit [Å]	1.570	4.670	1.570
Rmerge		0.037	2.156
Rmeas	0.065	0.040	2.329
Total number of observations	608230	23330	93544
Number of reflections	88335	3433	13682
<I/σ(I)>	13.34	47.29	0.52
Completeness [%]	98.8	99.5	95.1
Redundancy	6.89	6.8	6.84
CC(1/2)	0.999	0.998	0.359

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