6KL6

Crystal structure of MERS-CoV N-NTD complexed with 5-Benzyloxygramine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2015-12-14
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	35.489, 108.477, 91.595
Unit cell angles	90.00, 101.16, 90.00

Refinement procedure

Resolution	29.394 - 2.770
R-factor	0.2354
Rwork	0.232
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j3k
RMSD bond length	0.008
RMSD bond angle	1.339
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	5.950	2.870
High resolution limit [Å]	2.760	4.730	2.770
Rmerge	0.072	0.032	0.477
Rmeas	0.079	0.035	0.514
Rpim	0.031	0.015	0.190
Number of reflections	17388	1766	1701
<I/σ(I)>	11.8
Completeness [%]	99.5	99.9	99.4
Redundancy	6.3	5.8	7.3
CC(1/2)		0.997	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	5 mg/mL protein, 25 mM Tris-HCl, pH 7.5, 75 mM NaCl, 70 mM MES, pH5.5, 37.5 M (NH4)2SO4, 14.5 % PEG 3350, 1 mM NaBr, 1 mM 5-Benzyloxygramine