6T49

3C-like protease from Southampton virus complexed with FMOPL000582a.

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 PILATUS3 S 6M
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	62.704, 89.303, 60.701
Unit cell angles	90.00, 96.52, 90.00

Refinement procedure

Resolution	60.310 - 1.560
R-factor	0.1565
Rwork	0.153
R-free	0.22100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.013
RMSD bond angle	1.837
Data reduction software	xia2
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]	60.310	60.310	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.070	0.037	0.780
Rmeas	0.083	0.044	0.991
Rpim	0.046	0.023	0.604
Number of reflections	47120	553	3473
<I/σ(I)>	7.2		1.3
Completeness [%]	99.8	99.8	99.8
Redundancy	3.2	3.3	2.6
CC(1/2)	0.998	0.998	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	294	Protein at concentration of 5 mg/ml or 10 mg/ml with 0.2 M ammonium citrate and 12% (v/v) PEG3350.