5R1I

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 33, DMSO-free

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.827
Spacegroup name	C 1 2 1
Unit cell lengths	89.197, 82.564, 92.026
Unit cell angles	90.00, 107.76, 90.00

Refinement procedure

Resolution	21.240 - 2.010
R-factor	0.282
Rwork	0.279
R-free	0.32980
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]	21.240	50.000	2.130
High resolution limit [Å]	2.010	5.970	2.010
Rmerge	0.048	0.023	2.397
Rmeas	0.052	0.024	2.617
Total number of observations	288672
Number of reflections	41638	1649	6510
<I/σ(I)>	18.9	80.87	0.66
Completeness [%]	97.7	0.982	0.949
Redundancy	6.925	7.07	5.97
CC(1/2)	1.000	1.000	0.236

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000