6TCF

3C-like protease from Southampton virus complexed with XST00000642b.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	63.153, 89.507, 61.498
Unit cell angles	90.00, 96.96, 90.00

Refinement procedure

Resolution	51.400 - 1.790
R-factor	0.1496
Rwork	0.145
R-free	0.23290
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.011
RMSD bond angle	1.701
Data reduction software	DIALS
Data scaling software	Aimless (0.5.29)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.400	51.370	1.840
High resolution limit [Å]	1.790	8.010	1.790
Rmerge	0.088	0.049	0.551
Rmeas	0.105	0.059	0.653
Rpim	0.057	0.032	0.348
Number of reflections	31951	378	2374
<I/σ(I)>	6.5	17.6	1.6
Completeness [%]	99.8	99.7	99.7
Redundancy	3.3	3.5	3.4
CC(1/2)	0.982	0.925	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	294	Protein concentration 4 mg/ml. 0.2 M ammonium citrate and 12% (v/v) PEG3350.