5R0X

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 11, 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	89.294, 82.184, 92.371
Unit cell angles	90.00, 107.96, 90.00

Refinement procedure

Resolution	21.970 - 1.840
R-factor	0.2147
Rwork	0.212
R-free	0.27320
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]	21.970	50.000	1.960
High resolution limit [Å]	1.840	5.500	1.840
Rmerge	0.065	0.027	2.917
Rmeas	0.070	0.029	3.156
Total number of observations	367152
Number of reflections	54115	2118	8427
<I/σ(I)>	15.08	65.21	0.48
Completeness [%]	99.1	0.992	0.957
Redundancy	6.764	7.15	6.5
CC(1/2)	0.999	0.999	0.299

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