8OIV

Monkeypox virus VP39 in complex with SAH and cap0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	52.770, 84.890, 155.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.820 - 2.120
R-factor	0.2079
Rwork	0.206
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.553
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.820	2.197
High resolution limit [Å]	2.120	2.121
Rmerge	0.249	2.168
Rmeas	0.260	2.283
Rpim	0.073	0.692
Number of reflections	39875	3684
<I/σ(I)>	9.55
Completeness [%]	98.6
Redundancy	12.3	10
CC(1/2)	0.995	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	Lithium citrate, PEG 3350