1LVO

Structure of coronavirus main proteinase reveals combination of a chymotrypsin fold with an extra alpha-helical domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.8278ammonium sulphate, MPD, dioxane, hepes, pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.652.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.82α = 90
b = 160.13β = 94.3
c = 88.96γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHnull2000-09-16MMAD
21x-ray100CCDMARRESEARCHnull2000-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A0.97487, 0.97845, 0.97848, 0.97864, 0.97874, 0.95583, 0.9080, 1.0022EMBL/DESY, HAMBURGBW7A
2SYNCHROTRONELETTRA BEAMLINE 5.2R0.99983ELETTRA5.2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
1,21.965092.60.04213.545.4414473113411425.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.951.9873.10.2232.432.855367

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.9627.42144731134114404192.30.210.210.210.256RANDOM46.9
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
10.653.59-1.35-9.3
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d25.7
c_angle_deg1.9
c_improper_angle_d1.16
c_bond_d0.017
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13805
Nucleic Acid Atoms
Solvent Atoms1054
Heterogen Atoms189

Software

Software
Software NamePurpose
SnBphasing
CNSrefinement
DENZOdata reduction
SCALEPACKdata scaling