9FJA

Structure of the F13 protein (A295E mutant) of Vaccinia virus in complex with tecovirimat

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	F 4 3 2
Unit cell lengths	281.722, 281.722, 281.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.800 - 3.500
R-factor	0.2385
Rwork	0.236
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.044
RMSD bond angle	0.859
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	3.830
High resolution limit [Å]	3.500	3.500
Number of reflections	12621	2936
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	55
CC(1/2)	0.999	0.228

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1 M Na3 citrate, 0.1 M Imidazole pH 8 (cryoprotected with 33% glycerol, soaked with 1 mM tecovirimat)