5R03

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 54

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	2019-06-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.827
Spacegroup name	C 1 2 1
Unit cell lengths	88.643, 81.779, 93.166
Unit cell angles	90.00, 108.42, 90.00

Refinement procedure

Resolution	44.590 - 1.510
R-factor	0.2652
Rwork	0.263
R-free	0.26524
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.567
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.590	50.000	1.610
High resolution limit [Å]	1.510	4.520	1.510
Rmerge	0.061	0.042	2.943
Rmeas	0.066	0.046	3.184
Total number of observations	639723
Number of reflections	91999	3756	14956
<I/σ(I)>	10.91	42.37	0.29
Completeness [%]	99.0	0.991	0.95
Redundancy	6.591	6.51	6.4
CC(1/2)	0.999	0.998	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	19% (w/v) Peg 4000, 3% (v/v) DMSO, 0.1M Tris-HCl pH 8.5, 0.2M Li2SO4