5STK

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02H12 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	88.694, 81.669, 92.944
Unit cell angles	90.00, 108.00, 90.00

Refinement procedure

Resolution	44.200 - 1.800
R-factor	0.2829
Rwork	0.282
R-free	0.31990
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]	44.200	44.200	44.200
High resolution limit [Å]	1.800	5.370	1.800
Rmerge		0.043	2.741
Rmeas	0.091	0.047	2.972
Total number of observations	398343	15339	59380
Number of reflections	57762	2269	8937
<I/σ(I)>	10.34	38.87	0.53
Completeness [%]	99.2	99.4	95.4
Redundancy	6.9	6.76	6.64
CC(1/2)	0.999	0.998	0.331

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