8B51

Usutu virus methyltransferase domain in complex with sinefungin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	75
Detector technology	PIXEL
Collection date	2020-01-31
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	52.911, 95.546, 110.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.260 - 1.840
R-factor	0.2427
Rwork	0.242
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k6m
RMSD bond length	0.015
RMSD bond angle	1.223
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.260	1.990
High resolution limit [Å]	1.840	1.840
Rmerge	0.201	1.810
Number of reflections	34813	1741
<I/σ(I)>	8.9
Completeness [%]	91.9
Redundancy	13.4
CC(1/2)	0.951	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES pH6.5, 12% PEG20.000