5STT

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03C03 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	89.022, 81.769, 93.910
Unit cell angles	90.00, 108.84, 90.00

Refinement procedure

Resolution	44.580 - 1.490
R-factor	0.2018
Rwork	0.201
R-free	0.22710
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]	44.580	44.580	44.580
High resolution limit [Å]	1.490	4.460	1.490
Rmerge		0.038	2.235
Rmeas	0.082	0.041	2.424
Total number of observations	696389	27065	105263
Number of reflections	102345	3964	15864
<I/σ(I)>	11.3	41.5	0.64
Completeness [%]	99.2	99.7	95.3
Redundancy	6.8	6.83	6.64
CC(1/2)	0.999	0.998	0.314

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