5STW

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03C12 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	89.101, 82.203, 93.533
Unit cell angles	90.00, 108.52, 90.00

Refinement procedure

Resolution	44.340 - 1.890
R-factor	0.285
Rwork	0.283
R-free	0.34090
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]	44.340	44.340	44.340
High resolution limit [Å]	1.890	5.640	1.890
Rmerge		0.035	2.473
Rmeas	0.065	0.038	2.679
Total number of observations	352164	13443	53011
Number of reflections	50568	1986	7863
<I/σ(I)>	13.38	48.28	0.7
Completeness [%]	99.3	99.4	96
Redundancy	6.96	6.77	6.74
CC(1/2)	0.999	0.999	0.381

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