5SU5

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03E05 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	88.119, 81.758, 92.715
Unit cell angles	90.00, 108.02, 90.00

Refinement procedure

Resolution	41.900 - 1.810
R-factor	0.2508
Rwork	0.249
R-free	0.29940
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]	41.900	41.900	41.900
High resolution limit [Å]	1.810	5.410	1.810
Rmerge		0.040	2.991
Rmeas	0.082	0.044	3.245
Total number of observations	386926	14675	57939
Number of reflections	56202	2193	8735
<I/σ(I)>	11.1	41.16	0.48
Completeness [%]	99.3	99.3	96
Redundancy	6.88	6.69	6.63
CC(1/2)	0.999	0.998	0.308

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