5SUE

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G10 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	88.803, 81.366, 92.915
Unit cell angles	90.00, 108.07, 90.00

Refinement procedure

Resolution	43.730 - 1.700
R-factor	0.2036
Rwork	0.202
R-free	0.25850
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]	43.730	43.730	43.730
High resolution limit [Å]	1.700	5.050	1.690
Rmerge		0.032	2.737
Rmeas	0.075	0.035	2.974
Total number of observations	472471	18804	70005
Number of reflections	69427	2713	10748
<I/σ(I)>	12.26	47.98	0.63
Completeness [%]	99.1	99.7	95.4
Redundancy	6.81	6.93	6.51
CC(1/2)	0.999	0.999	0.334

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