5STM

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03A03 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	88.277, 81.902, 93.366
Unit cell angles	90.00, 108.30, 90.00

Refinement procedure

Resolution	44.320 - 1.650
R-factor	0.2703
Rwork	0.269
R-free	0.30700
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]	44.320	44.320	44.320
High resolution limit [Å]	1.650	4.930	1.650
Rmerge		0.037	3.262
Rmeas	0.092	0.040	3.533
Total number of observations	519163	20056	78664
Number of reflections	74812	2921	11560
<I/σ(I)>	10.52	44.01	0.39
Completeness [%]	99.1	99.5	95.2
Redundancy	6.94	6.87	6.8
CC(1/2)	0.999	0.999	0.266

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