6LNN

Crystal structure of MERS-CoV N-NTD complexed with ligand P4-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	110
Detector technology	CCD
Collection date	2017-04-25
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 1 21 1
Unit cell lengths	35.395, 108.721, 91.364
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	29.889 - 2.634
R-factor	0.2091
Rwork	0.205
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j3k
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.690
High resolution limit [Å]	2.634	7.140	2.640
Rmerge	0.102	0.061	0.376
Rmeas	0.112	0.068	0.414
Rpim	0.046	0.029	0.171
Number of reflections	19852	1012	1017
<I/σ(I)>	8.2
Completeness [%]	98.9	98.5	98.3
Redundancy	5.8	5.5	5.6
CC(1/2)		0.996	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Protein 5 mg/mL, Tris-HCl (pH=7.5) 25 mM, NaCl 75 mM, MES (pH=5.5) 140 mM ,(NH4)2SO4 75 mM, PEG 3350 29 %, NaBr 2 mM, ligands 2 mM