5STA

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P02F03 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	2020-06-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999900
Spacegroup name	C 1 2 1
Unit cell lengths	88.168, 82.045, 94.155
Unit cell angles	90.00, 108.23, 90.00

Refinement procedure

Resolution	41.020 - 1.580
R-factor	0.2102
Rwork	0.209
R-free	0.24070
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]	41.020	41.020	41.020
High resolution limit [Å]	1.580	4.710	1.580
Rmerge		0.032	2.311
Rmeas	0.053	0.035	2.495
Total number of observations	607417	22960	96441
Number of reflections	87093	3358	13910
<I/σ(I)>	14.23	57.88	0.41
Completeness [%]	99.7	99.3	98.8
Redundancy	6.97	6.84	6.93
CC(1/2)	0.999	0.999	0.341

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