5R1E

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 29, 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	88.827, 82.552, 92.884
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	22.400 - 1.700
R-factor	0.2019
Rwork	0.201
R-free	0.23920
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]	22.400	50.000	1.800
High resolution limit [Å]	1.700	5.070	1.700
Rmerge	0.044	0.026	2.944
Rmeas	0.048	0.028	3.181
Total number of observations	481751
Number of reflections	70034	2719	11228
<I/σ(I)>	18.15	75.29	0.53
Completeness [%]	99.8	0.995	0.993
Redundancy	6.87	7.31	6.97
CC(1/2)	1.000	0.999	0.296

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