5JIL

Crystal structure of rat coronavirus strain New-Jersey Hemagglutinin-Esterase in complex with 4N-acetyl sialic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	77
Detector technology	CCD
Collection date	2015-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8729
Spacegroup name	C 2 2 21
Unit cell lengths	57.090, 184.590, 78.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.290 - 1.850
R-factor	0.18515
Rwork	0.184
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RCoV-HE
RMSD bond length	0.007
RMSD bond angle	1.296
Data reduction software	MOSFLM (7.09)
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.920	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.106	0.519
Number of reflections	33539
<I/σ(I)>	6.2	1.8
Completeness [%]	94.4	95.7
Redundancy	3.2	2.8
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES pH 7.5, 0.2M NaCl, 20% w/v PEG3000