5ST4

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02D05 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	88.743, 82.095, 94.338
Unit cell angles	90.00, 108.61, 90.00

Refinement procedure

Resolution	44.730 - 1.440
R-factor	0.2033
Rwork	0.203
R-free	0.23040
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]	44.730	44.730	44.730
High resolution limit [Å]	1.440	4.290	1.440
Rmerge		0.029	1.834
Rmeas	0.057	0.031	1.980
Total number of observations	801251	30937	123477
Number of reflections	115433	4454	18108
<I/σ(I)>	14.67	59.63	0.67
Completeness [%]	99.2	99.3	96.9
Redundancy	6.94	6.95	6.82
CC(1/2)	0.999	0.999	0.403

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