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1UJ1

Crystal structure of SARS Coronavirus Main Proteinase (3CLpro)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBSRF BEAMLINE 3W1A
Synchrotron siteBSRF
Beamline3W1A
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2003-01-01
DetectorMARRESEARCH
Wavelength(s)0.9801
Spacegroup nameP 1 21 1
Unit cell lengths52.769, 97.150, 67.676
Unit cell angles90.00, 103.08, 90.00
Refinement procedure
Resolution30.000 - 1.900
R-factor0.226
Rwork0.211
R-free0.25900
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.013
RMSD bond angle1.750

*

Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareCNS
Refinement softwareCNS
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.970
High resolution limit [Å]1.9001.900
Rmerge0.107

*

0.570

*

Total number of observations190084

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Number of reflections51775
Completeness [%]99.9

*

99.5
Redundancy3.7

*

3.6

*

Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6

*

18

*

PEG 6000, MES, DMSO, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11reservoirPEG60002 (%)
21reservoirDMSO3 (%)
31reservoirdithiothreitol1 (mM)
41reservoirMES0.1 (M)pH6.0
51dropprotein5 (mg/ml)

227561

PDB entries from 2024-11-20

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