5QZW

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 47

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	88.522, 82.031, 93.961
Unit cell angles	90.00, 108.83, 90.00

Refinement procedure

Resolution	43.770 - 1.360
R-factor	0.2274
Rwork	0.226
R-free	0.22736
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.727
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]	43.770	50.000	1.440
High resolution limit [Å]	1.360	4.060	1.360
Rmerge	0.050	0.029	2.366
Rmeas	0.054	0.031	2.552
Total number of observations	935564
Number of reflections	127211	5213	21064
<I/σ(I)>	13.74	59.11	0.4
Completeness [%]	97.9	0.994	0.957
Redundancy	6.989	6.92	6.64
CC(1/2)	0.999	0.999	0.316

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