5STS

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03B11 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	88.044, 81.781, 93.393
Unit cell angles	90.00, 108.43, 90.00

Refinement procedure

Resolution	44.300 - 1.570
R-factor	0.2144
Rwork	0.214
R-free	0.24740
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]	44.300	44.300	44.300
High resolution limit [Å]	1.570	4.700	1.570
Rmerge		0.035	3.257
Rmeas	0.059	0.038	3.531
Total number of observations	591161	22574	90580
Number of reflections	86276	3348	13379
<I/σ(I)>	12.94	49.92	0.38
Completeness [%]	99.2	99.3	95.4
Redundancy	6.85	6.74	6.77
CC(1/2)	0.999	0.998	0.252

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