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3SZN

Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester SG75

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.2
Synchrotron siteBESSY
Beamline14.2
Temperature [K]200
Detector technologyCCD
Collection date2010-08-06
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.9184
Spacegroup nameC 1 2 1
Unit cell lengths107.980, 82.300, 53.230
Unit cell angles90.00, 104.38, 90.00
Refinement procedure
Resolution32.100 - 1.690
R-factor0.18604
Rwork0.185
R-free0.20669
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.009
RMSD bond angle1.304
Data reduction softwareiMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]32.1001.733
High resolution limit [Å]1.6901.690
Number of reflections47909
Completeness [%]94.994.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP62988% PEG 6000, 0.1 M MES, 3% MPD, 3% DMSO, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

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