5LAC

SeMet Labeled Derivative of Cavally Virus 3CL Protease

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	94.144, 111.353, 58.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.946 - 1.940
R-factor	0.175
Rwork	0.173
R-free	0.20730
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.065
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	SHELXDE
Refinement software	PHENIX (dev_1779)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.990
High resolution limit [Å]	1.940	1.940
Rmerge		0.468
Number of reflections	44979
<I/σ(I)>	21.1	3.5
Completeness [%]	97.0	92.6
Redundancy	4.6	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2M Lithiumacetate, 24% PEG3350