5STY

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03D02 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	88.833, 81.682, 93.691
Unit cell angles	90.00, 108.47, 90.00

Refinement procedure

Resolution	40.840 - 1.570
R-factor	0.204
Rwork	0.203
R-free	0.23520
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]	40.840	40.840	40.840
High resolution limit [Å]	1.570	4.670	1.570
Rmerge		0.032	2.643
Rmeas	0.064	0.035	2.859
Total number of observations	611979	23353	94773
Number of reflections	88819	3437	13908
<I/σ(I)>	12.86	53.41	0.38
Completeness [%]	99.4	99.7	96.7
Redundancy	6.89	6.79	6.81
CC(1/2)	0.999	0.999	0.279

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