5SUD

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G05 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	88.319, 82.042, 93.670
Unit cell angles	90.00, 108.55, 90.00

Refinement procedure

Resolution	44.400 - 1.480
R-factor	0.2095
Rwork	0.209
R-free	0.24150
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]	44.400	44.400	44.400
High resolution limit [Å]	1.480	4.420	1.480
Rmerge		0.038	2.371
Rmeas	0.057	0.042	2.568
Total number of observations	731822	28018	116029
Number of reflections	105405	4053	16887
<I/σ(I)>	12.49	47.66	0.43
Completeness [%]	99.8	99.4	99.5
Redundancy	6.94	6.91	6.87
CC(1/2)	0.999	0.998	0.344

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