5R01

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 52

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	89.028, 81.524, 93.279
Unit cell angles	90.00, 108.75, 90.00

Refinement procedure

Resolution	44.510 - 1.720
R-factor	0.2277
Rwork	0.226
R-free	0.22766
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.440
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]	44.510	50.000	1.820
High resolution limit [Å]	1.720	5.110	1.710
Rmerge	0.086	0.044	3.429
Rmeas	0.093	0.048	3.718
Total number of observations	461207
Number of reflections	63607	2630	10364
<I/σ(I)>	9.86	34.79	0.57
Completeness [%]	99.0	0.995	0.949
Redundancy	6.864	6.7	6.29
CC(1/2)	0.998	0.997	0.274

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