7FKK

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04D12 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	2020-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	88.423, 81.770, 93.578
Unit cell angles	90.00, 108.64, 90.00

Refinement procedure

Resolution	44.340 - 1.630
R-factor	0.2566
Rwork	0.256
R-free	0.29190
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]	44.340	44.340	44.340
High resolution limit [Å]	1.630	4.850	1.630
Rmerge		0.031	2.449
Rmeas	0.065	0.034	2.652
Total number of observations	543613	20985	83307
Number of reflections	78890	3072	12339
<I/σ(I)>	13.38	52.8	0.5
Completeness [%]	99.3	99.4	96.5
Redundancy	6.89	6.83	6.75
CC(1/2)	0.999	0.999	0.339

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