6T8T

3C-like protease from Southampton virus complexed with FMOPL000603a.

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	63.090, 89.510, 61.070
Unit cell angles	90.00, 97.55, 90.00

Refinement procedure

Resolution	25.090 - 1.680
R-factor	0.1258
Rwork	0.122
R-free	0.19390
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.013
RMSD bond angle	1.781
Data reduction software	xia2
Data scaling software	Aimless (0.5.29)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.090	25.070	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.064	0.019	0.806
Rmeas	0.076	0.023	0.967
Rpim	0.041	0.012	0.529
Number of reflections	38064	430	2797
<I/σ(I)>	12	12	1.5
Completeness [%]	99.4	94.8	99.7
Redundancy	3.4	3.4	3.2
CC(1/2)	0.998	0.999	0.534

Crystallization Conditions

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