7FML

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P06D04 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	2020-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	88.097, 82.107, 93.461
Unit cell angles	90.00, 108.12, 90.00

Refinement procedure

Resolution	44.660 - 1.580
R-factor	0.2057
Rwork	0.205
R-free	0.23890
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]	44.660	44.660	44.660
High resolution limit [Å]	1.580	4.700	1.580
Rmerge		0.027	2.923
Rmeas	0.054	0.029	3.168
Total number of observations	596869	23089	92072
Number of reflections	86805	3365	13598
<I/σ(I)>	15.4	61.86	0.64
Completeness [%]	99.4	99.6	96.5
Redundancy	6.88	6.86	6.77
CC(1/2)	1.000	0.999	0.321

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