6LZ8

Crystal structure of MERS-CoV N-NTD complexed with ligand P4-4

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)	1
Spacegroup name	P 1 21 1
Unit cell lengths	35.154, 111.028, 92.261
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	26.653 - 2.590
R-factor	0.2416
Rwork	0.237
R-free	0.28690
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	5.550	2.670
High resolution limit [Å]	2.580	4.410	2.580
Rmerge	0.095	0.053	0.428
Rmeas	0.103	0.059	0.461
Rpim	0.040	0.024	0.170
Number of reflections	34259	2156	2083
<I/σ(I)>	7.9
Completeness [%]	97.8	99.5	95.9
Redundancy	6.8	6.1	7.3
CC(1/2)		0.996	0.930

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