5R1C

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 27, 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	89.432, 82.562, 92.843
Unit cell angles	90.00, 108.09, 90.00

Refinement procedure

Resolution	23.550 - 1.910
R-factor	0.2342
Rwork	0.232
R-free	0.28080
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]	23.550	50.000	2.020
High resolution limit [Å]	1.910	5.680	1.910
Rmerge	0.056	0.028	2.006
Rmeas	0.061	0.030	2.176
Total number of observations	338237
Number of reflections	49791	1950	7893
<I/σ(I)>	17.23	67.38	0.93
Completeness [%]	99.6	0.991	0.985
Redundancy	6.785	7.18	6.57
CC(1/2)	0.999	0.999	0.407

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