7FL2

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04H05 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	2020-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	87.785, 81.954, 93.298
Unit cell angles	90.00, 108.03, 90.00

Refinement procedure

Resolution	44.580 - 1.580
R-factor	0.2174
Rwork	0.216
R-free	0.25220
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]	1.580	4.710	1.580
Rmerge		0.032	3.683
Rmeas	0.068	0.034	3.986
Total number of observations	594874	23165	92622
Number of reflections	86147	3343	13597
<I/σ(I)>	11.45	50.93	0.37
Completeness [%]	99.5	99.5	97.7
Redundancy	6.91	6.93	6.81
CC(1/2)	0.999	0.999	0.226

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