5R0K

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry G12, 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	88.141, 82.546, 92.575
Unit cell angles	90.00, 107.67, 90.00

Refinement procedure

Resolution	21.250 - 1.800
R-factor	0.2474
Rwork	0.245
R-free	0.30190
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]	21.250	50.000	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.067	0.025	2.904
Rmeas	0.072	0.027	3.139
Total number of observations	398873
Number of reflections	58534	2291	9268
<I/σ(I)>	15.47	70.89	0.53
Completeness [%]	99.6	0.991	0.981
Redundancy	6.804	7.24	6.74
CC(1/2)	0.999	1.000	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% (w/v) PEG 4000, 0.2M Tris-HCl pH 8.5, 0.2M Li2SO4