5ZUA

Crystal structure of MERS-CoV macro domain in complex with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97622
Spacegroup name	P 1 21 1
Unit cell lengths	41.036, 39.113, 45.065
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	28.032 - 2.471
R-factor	0.1765
Rwork	0.170
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dus
RMSD bond length	0.008
RMSD bond angle	0.923
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.032	2.590
High resolution limit [Å]	2.471	2.500
Number of reflections	4573
<I/σ(I)>	20.478	3.685
Completeness [%]	90.2
Redundancy	3.1
CC(1/2)		0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	1.6M sodium citrate, 0.1M HEPES sodium pH7.5