6T82

3C-like protease from Southampton virus complexed with FMOPL000542a.

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	63.025, 89.355, 61.434
Unit cell angles	90.00, 97.07, 90.00

Refinement procedure

Resolution	60.970 - 1.460
R-factor	0.1405
Rwork	0.138
R-free	0.19670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.015
RMSD bond angle	1.903
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]	60.970	60.960	1.500
High resolution limit [Å]	1.460	6.530	1.460
Rmerge	0.050	0.029	0.627
Rmeas	0.060	0.035	0.800
Rpim	0.033	0.019	0.488
Number of reflections	56264	679	3720
<I/σ(I)>	8.8	25.9	1.2
Completeness [%]	96.4	99.4	86
Redundancy	3.1	3.3	2.4
CC(1/2)	0.997	0.997	0.739

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.