5QZH

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 32

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	89.055, 81.945, 93.610
Unit cell angles	90.00, 108.40, 90.00

Refinement procedure

Resolution	44.770 - 1.770
R-factor	0.2211
Rwork	0.219
R-free	0.22115
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.465
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]	44.770	50.000	1.870
High resolution limit [Å]	1.770	5.260	1.760
Rmerge	0.065	0.033	2.380
Rmeas	0.071	0.036	2.580
Total number of observations	426888
Number of reflections	59103	2446	9716
<I/σ(I)>	12.72	46.49	0.67
Completeness [%]	99.2	0.994	0.959
Redundancy	6.831	6.79	6.38
CC(1/2)	0.999	0.999	0.362

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