5QYX

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 13

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	88.377, 82.175, 93.912
Unit cell angles	90.00, 108.30, 90.00

Refinement procedure

Resolution	41.088 - 1.597
R-factor	0.2125
Rwork	0.212
R-free	0.24700
Structure solution method	FOURIER SYNTHESIS
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]	41.088	50.000	1.690
High resolution limit [Å]	1.600	4.760	1.590
Rmerge	0.077	0.048	2.471
Rmeas	0.084	0.052	2.677
Total number of observations	582146
Number of reflections	84181	3288	13063
<I/σ(I)>	10.27	36.73	0.5
Completeness [%]	99.2	0.996	0.957
Redundancy	6.899	6.88	6.48
CC(1/2)	0.998	0.997	0.353

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