7DYD

Crystal structure of MERS-CoV N-NTD complexed with ligand P4-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	273.15
Detector technology	CCD
Collection date	2017-04-25
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	35.638, 109.370, 92.179
Unit cell angles	90.00, 101.18, 90.00

Refinement procedure

Resolution	29.550 - 2.390
R-factor	0.2607
Rwork	0.258
R-free	0.29520
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	5.120	2.470
High resolution limit [Å]	2.380	4.070	2.380
Rmerge	0.091	0.062	0.454
Rmeas	0.098	0.067	0.490
Rpim	0.036	0.024	0.183
Number of reflections	43168	2760	2630
<I/σ(I)>	7.8
Completeness [%]	98.8	99.4	98.2
Redundancy	7.6	7.5	7.1
CC(1/2)		0.995	0.883

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