6THU

Crystal structure of the SVS_A2 protein (A224I mutant) from ancestral sequence reconstruction at 2.6 A resolution

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	2019-06-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91842
Spacegroup name	P 21 21 21
Unit cell lengths	74.910, 105.094, 108.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.000 - 2.600
R-factor	0.1911
Rwork	0.190
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4okz
RMSD bond length	0.008
RMSD bond angle	1.574
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.020	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.072	0.700
Rpim	0.033	0.312
Number of reflections	26961	3237
<I/σ(I)>	15.1
Completeness [%]	99.9	100
Redundancy	6.6	6.9
CC(1/2)	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M Na phosphate 0.1M Bis-Tris-Propane pH 6.5 12% PEG 3350 Cryoprotection 0.2M Na phosphate 0.1M Bis-Tris-Propane pH 6.5 20% PEG 3350 5mM MgCl2