5QZZ

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 50

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	88.760, 81.976, 93.952
Unit cell angles	90.00, 108.71, 90.00

Refinement procedure

Resolution	44.660 - 1.590
R-factor	0.2486
Rwork	0.247
R-free	0.24862
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.530
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]	44.660	50.000	1.690
High resolution limit [Å]	1.590	4.750	1.590
Rmerge	0.079	0.045	2.681
Rmeas	0.086	0.049	2.902
Total number of observations	560086
Number of reflections	78826	3307	12547
<I/σ(I)>	9.99	33.95	0.55
Completeness [%]	97.5	0.995	0.913
Redundancy	6.711	6.73	6.19
CC(1/2)	0.998	0.998	0.355

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