5R04

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 55

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	89.077, 82.031, 94.300
Unit cell angles	90.00, 108.98, 90.00

Refinement procedure

Resolution	42.150 - 1.340
R-factor	0.2325
Rwork	0.232
R-free	0.23252
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.725
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]	42.150	50.000	1.420
High resolution limit [Å]	1.340	4.000	1.340
Rmerge	0.069	0.045	2.236
Rmeas	0.075	0.048	2.410
Total number of observations	985861
Number of reflections	132285	5495	21702
<I/σ(I)>	10.84	39.43	0.45
Completeness [%]	96.6	0.991	0.932
Redundancy	7.072	6.98	6.56
CC(1/2)	0.999	0.998	0.334

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