5QZA

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 25

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	89.486, 81.693, 93.229
Unit cell angles	90.00, 108.43, 90.00

Refinement procedure

Resolution	42.480 - 1.510
R-factor	0.2192
Rwork	0.218
R-free	0.21923
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.536
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]	42.480	50.000	1.600
High resolution limit [Å]	1.510	4.500	1.510
Rmerge	0.059	0.032	3.033
Rmeas	0.064	0.035	3.286
Total number of observations	690963
Number of reflections	94785	3858	15832
<I/σ(I)>	12.85	52.87	0.52
Completeness [%]	99.6	0.994	0.978
Redundancy	6.918	6.97	6.64
CC(1/2)	0.999	0.999	0.270

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