8S81

VirC mutant C114A-Q334A-R335A-R338A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-03-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112195015
Spacegroup name	H 3 2
Unit cell lengths	126.350, 126.350, 324.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.420 - 1.990
R-factor	0.1738
Rwork	0.172
R-free	0.20644
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.759
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.420	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.145	1.551
Rmeas	0.147	1.570
Rpim	0.023	0.245
Total number of observations		190088
Number of reflections	68537	4880
<I/σ(I)>	22.6	2.7
Completeness [%]	99.2
Redundancy	39.6	39
CC(1/2)	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	11% PEG 3350, 12.5% 2-methyl-2,4-pentanediol, 100 mM amino acids (0.02 M DL-glutamic acid monohydrate, 0.02 M glycine, 0.02 M DL-serine, 0.02 M DL-alanine, 0.2 M DL-lysine monohydrochloride), 100 mM MES-imidazole buffer, pH 6.5.