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1Q2W

X-Ray Crystal Structure of the SARS Coronavirus Main Protease

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 31-ID
Synchrotron siteAPS
Beamline31-ID
Temperature [K]100
Detector technologyCCD
Collection date2003-07-18
DetectorMAR CCD 165 mm
Wavelength(s)0.9198
Spacegroup nameP 1 21 1
Unit cell lengths52.244, 98.287, 67.822
Unit cell angles90.00, 102.86, 90.00
Refinement procedure
Resolution5.000 - 1.860
R-factor0.207
Rwork0.194
R-free0.24900
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)Homology model based on 1LVO
RMSD bond length0.018
RMSD bond angle1.643
Data scaling softwareSCALA
Phasing softwareEPMR
Refinement softwareREFMAC (5.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]26.3001.960
High resolution limit [Å]1.8601.860
Rmerge0.0750.505
Number of reflections54747
<I/σ(I)>7.82.9
Completeness [%]98.291.6
Redundancy13.75.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION6.5294PEG 20K, sodium chloride, BME, methionine, glycerol, pH 6.5, VAPOR DIFFUSION, temperature 294K

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