5QZ2

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 17

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	87.831, 81.601, 93.142
Unit cell angles	90.00, 108.38, 90.00

Refinement procedure

Resolution	44.420 - 1.540
R-factor	0.2216
Rwork	0.220
R-free	0.22159
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.527
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]	44.420	50.000	1.630
High resolution limit [Å]	1.540	4.580	1.540
Rmerge	0.072	0.045	2.743
Rmeas	0.078	0.049	2.971
Total number of observations	626079
Number of reflections	87625	3570	14389
<I/σ(I)>	10.81	35.83	0.61
Completeness [%]	99.3	0.992	0.961
Redundancy	6.781	6.77	6.46
CC(1/2)	0.998	0.998	0.361

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