5ZUV

Crystal Structure of the Human Coronavirus 229E HR1 motif in complex with pan-CoVs inhibitor EK1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	95.515, 45.548, 94.737
Unit cell angles	90.00, 96.33, 90.00

Refinement procedure

Resolution	31.390 - 2.210
R-factor	0.2042
Rwork	0.202
R-free	0.24809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bez
RMSD bond length	0.010
RMSD bond angle	1.259
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.10.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.290
High resolution limit [Å]	2.210	2.210
Rmeas	0.087	0.217
Rpim	0.040	0.097
Number of reflections	20441	1954
<I/σ(I)>	18.9
Completeness [%]	99.4	99.5
Redundancy	4.7	4.5
CC(1/2)	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	0.05M MgCl2, 0.1M HEPES, pH 7.5, 30% PEG550MME