7FLL

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P05E12 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	2020-05-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	88.985, 82.009, 93.303
Unit cell angles	90.00, 108.10, 90.00

Refinement procedure

Resolution	41.000 - 1.480
R-factor	0.2069
Rwork	0.206
R-free	0.23570
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]	41.000	41.000	41.000
High resolution limit [Å]	1.480	4.420	1.480
Rmerge		0.034	2.708
Rmeas	0.052	0.037	2.925
Total number of observations	734362	28126	115631
Number of reflections	105919	4084	16858
<I/σ(I)>	13.79	52.83	0.47
Completeness [%]	99.6	99.2	98.6
Redundancy	6.93	6.89	6.86
CC(1/2)	0.999	0.998	0.351

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