5R0M

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry H12, 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	88.375, 81.975, 93.135
Unit cell angles	90.00, 108.42, 90.00

Refinement procedure

Resolution	22.020 - 1.700
R-factor	0.2077
Rwork	0.206
R-free	0.25090
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]	22.020	50.000	1.800
High resolution limit [Å]	1.700	5.060	1.700
Rmerge	0.069	0.036	2.659
Rmeas	0.074	0.039	2.874
Total number of observations	477239
Number of reflections	69289	2695	10975
<I/σ(I)>	12.78	50.84	0.55
Completeness [%]	99.6	0.996	0.984
Redundancy	6.878	7.33	6.85
CC(1/2)	0.999	0.999	0.327

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