5STB

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02F05 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	88.367, 81.894, 93.643
Unit cell angles	90.00, 108.17, 90.00

Refinement procedure

Resolution	44.690 - 1.550
R-factor	0.2178
Rwork	0.217
R-free	0.24750
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]	44.690	44.690	44.690
High resolution limit [Å]	1.550	4.620	1.550
Rmerge		0.038	2.892
Rmeas	0.071	0.041	3.129
Total number of observations	634858	24516	99135
Number of reflections	91874	3547	14467
<I/σ(I)>	11.26	46.37	0.45
Completeness [%]	99.5	99.6	97.6
Redundancy	6.91	6.91	6.85
CC(1/2)	0.999	0.998	0.300

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