5R1S

PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 42, 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	88.524, 82.679, 92.376
Unit cell angles	90.00, 107.65, 90.00

Refinement procedure

Resolution	22.510 - 2.050
R-factor	0.2436
Rwork	0.240
R-free	0.30710
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]	22.510	50.000	2.170
High resolution limit [Å]	2.050	6.090	2.050
Rmerge	0.081	0.030	2.208
Rmeas	0.088	0.032	2.419
Total number of observations	273531
Number of reflections	39867	1567	6346
<I/σ(I)>	13.65	56.46	0.71
Completeness [%]	99.6	0.991	0.985
Redundancy	6.854	7.2	5.95
CC(1/2)	0.999	0.999	0.264

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