5STN

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03A11 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	88.889, 81.622, 93.199
Unit cell angles	90.00, 108.74, 90.00

Refinement procedure

Resolution	36.960 - 1.560
R-factor	0.2125
Rwork	0.212
R-free	0.24260
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]	36.960	36.960	36.960
High resolution limit [Å]	1.560	4.670	1.560
Rmerge		0.041	3.664
Rmeas	0.072	0.045	3.975
Total number of observations	606227	23358	92733
Number of reflections	88251	3414	13738
<I/σ(I)>	10.83	42	0.37
Completeness [%]	99.2	99.6	95.9
Redundancy	6.87	6.84	6.75
CC(1/2)	0.999	0.998	0.219

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