6TGL

3c-like protease from Southampton virus complexed with FMOPL000644a.

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	62.880, 89.200, 61.180
Unit cell angles	90.00, 97.08, 90.00

Refinement procedure

Resolution	25.110 - 1.990
R-factor	0.173
Rwork	0.170
R-free	0.23710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6t1q
RMSD bond length	0.008
RMSD bond angle	1.544
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]	25.110	25.100	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.103	0.036	0.448
Rmeas	0.123	0.043	0.540
Rpim	0.067	0.023	0.298
Number of reflections	22739	251	1682
<I/σ(I)>	9.3	27.8	2.8
Completeness [%]	98.9	93.2	98.9
Redundancy	3.3	3.5	3.1
CC(1/2)	0.993	0.997	0.668

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.