5R05

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 56

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	89.301, 81.865, 94.408
Unit cell angles	90.00, 108.95, 90.00

Refinement procedure

Resolution	44.720 - 1.570
R-factor	0.2303
Rwork	0.229
R-free	0.23030
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.530
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]	44.720	50.000	1.670
High resolution limit [Å]	1.570	4.700	1.570
Rmerge	0.058	0.029	2.478
Rmeas	0.063	0.032	2.677
Total number of observations	600728
Number of reflections	83483	3428	13433
<I/σ(I)>	13.41	54.93	0.42
Completeness [%]	98.6	0.996	0.937
Redundancy	6.84	6.75	6.39
CC(1/2)	0.999	0.999	0.348

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