5VYH

Crystal Structure of MERS-CoV S1 N-terminal Domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-03
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.18076
Spacegroup name	P 21 21 21
Unit cell lengths	49.800, 84.370, 108.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.482 - 2.000
R-factor	0.1921
Rwork	0.191
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	EM density
RMSD bond length	0.004
RMSD bond angle	0.765
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.186	0.700
Rmeas	0.201	0.777
Rpim	0.075	0.325
Total number of observations	216171
Number of reflections	31311
<I/σ(I)>	6.1
Completeness [%]	99.3	92.5
Redundancy	6.9	5.4
CC(1/2)	0.985	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	6.6%(w/v) PEG 8000, 0.99%(v/v) MPD, 0.1M Imidazole/ Hydrochloric acid pH 6.5