6TC1

3C-like protease from Southampton virus complexed with FMOPL000283a.

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	2016-10-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	63.020, 89.720, 61.530
Unit cell angles	90.00, 96.67, 90.00

Refinement procedure

Resolution	24.530 - 1.670
R-factor	0.1323
Rwork	0.128
R-free	0.20990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.012
RMSD bond angle	1.811
Data reduction software	DIALS
Data scaling software	Aimless (0.5.27)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.530	24.510	1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.046	0.015	0.796
Rmeas	0.055	0.018	0.995
Rpim	0.030	0.010	0.587
Number of reflections	38160	442	2789
<I/σ(I)>	15.2	58.9	1.3
Completeness [%]	97.0	95.2	95.7
Redundancy	3.2	3.3	2.8
CC(1/2)	0.999	0.999	0.469

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.