7FLQ

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05F12 from the F2X-Universal Library

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	89.344, 81.770, 93.243
Unit cell angles	90.00, 108.31, 90.00

Refinement procedure

Resolution	44.260 - 1.730
R-factor	0.2239
Rwork	0.222
R-free	0.27540
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless
Phasing software	PHENIX (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.260	44.260	44.260
High resolution limit [Å]	1.730	5.140	1.720
Rmerge		0.065	3.543
Rmeas	0.103	0.070	3.839
Total number of observations	460392	17865	68933
Number of reflections	66583	2605	10332
<I/σ(I)>	8.19	29.22	0.37
Completeness [%]	99.3	99.6	96
Redundancy	6.91	6.86	6.67
CC(1/2)	0.997	0.996	0.254

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	19% PEG4000, 3% DMSO, 0.1 M Tris, pH 8.5, 0.2 M lithium sulfate