5LAK

Ligand-bound structure of Cavally Virus 3CL Protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979742
Spacegroup name	P 1 21 1
Unit cell lengths	72.192, 110.150, 98.496
Unit cell angles	90.00, 105.90, 90.00

Refinement procedure

Resolution	45.333 - 2.299
R-factor	0.2089
Rwork	0.208
R-free	0.22960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lac
RMSD bond length	0.004
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.299	2.299
Rmerge		0.049
Number of reflections	65479
<I/σ(I)>	13	2.6
Completeness [%]	99.2	98.3
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1M bicine, 20% PEG6000