5R1F

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 30, 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	88.864, 82.224, 92.549
Unit cell angles	90.00, 108.06, 90.00

Refinement procedure

Resolution	23.440 - 1.800
R-factor	0.2525
Rwork	0.251
R-free	0.29110
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]	23.440	50.000	1.900
High resolution limit [Å]	1.800	5.350	1.790
Rmerge	0.064	0.032	3.997
Rmeas	0.070	0.035	4.328
Total number of observations	397974
Number of reflections	58610	2311	9162
<I/σ(I)>	13.48	58.09	0.44
Completeness [%]	99.2	0.991	0.959
Redundancy	6.763	7.26	6.51
CC(1/2)	0.999	0.999	0.277

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