6X0Q

A Circular Permutant of the Tobacco Mosaic Virus (TMV) mutant Q101H coordinated with heme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1158
Spacegroup name	C 1 2 1
Unit cell lengths	218.015, 176.136, 100.235
Unit cell angles	90.00, 98.53, 90.00

Refinement procedure

Resolution	49.560 - 3.000
R-factor	0.257
Rwork	0.257
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kml
RMSD bond length	0.002
RMSD bond angle	0.501
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.400	3.060
High resolution limit [Å]	3.000	3.000
Number of reflections	74780	4612
<I/σ(I)>	4.5
Completeness [%]	100.0	100
Redundancy	12.3	12.3
CC(1/2)	0.983	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The apoprotein crystals were obtained in 0.1 M SPG buffer (0.0125 M succinic acid, 0.0438 M sodium phosphate, 0.0437 M glycine), 12-18 % (v/v) PEG 1500, pH 5.0-5.5. The holoprotein crystals were obtained by transferring the apoprotein crystals into a soak-in buffer at the same pH as their mother liquor containing 0.1 M SPG buffer, 30%-40% (v/v) PEG 1500, 150-300 uM hemin (iron (III) protoporphyrin IX)