5R1O

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 39, 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	88.951, 82.322, 92.478
Unit cell angles	90.00, 107.71, 90.00

Refinement procedure

Resolution	22.550 - 1.900
R-factor	0.2923
Rwork	0.290
R-free	0.33380
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]	22.550	50.000	2.010
High resolution limit [Å]	1.900	5.650	1.900
Rmerge	0.065	0.034	2.089
Rmeas	0.070	0.037	2.263
Total number of observations	342108
Number of reflections	50112	1967	7990
<I/σ(I)>	14.55	52.52	0.87
Completeness [%]	99.7	0.995	0.985
Redundancy	6.82	7.22	6.61
CC(1/2)	0.999	0.999	0.371

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