5HIH

Crystal structure of the macro domain in Middle-East Respiratory Syndrome Coronavirus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72911.3 M sodium citrate tribasic dihydrate, 0.1 M Bis-Tris propane pH7.0.
Crystal Properties
Matthews coefficientSolvent content
2.6453.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.58α = 90
b = 65.17β = 90
c = 90.76γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2013-04-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, DESY BEAMLINE P111.033PETRA III, DESYP11

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
11.6652.9499.70.06123.912.3228562170915.5
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)
11.661.75990.1778.912.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2FAV1.6652.9421709111199.510.142720.140970.17669RANDOM17.676
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]
0.45-1.30.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.178
r_dihedral_angle_4_deg23.382
r_dihedral_angle_3_deg12.843
r_long_range_B_refined8.548
r_long_range_B_other8.216
r_dihedral_angle_1_deg5.951
r_scangle_other4.922
r_scbond_it3.367
r_scbond_other3.364
r_mcangle_it2.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.178
r_dihedral_angle_4_deg23.382
r_dihedral_angle_3_deg12.843
r_long_range_B_refined8.548
r_long_range_B_other8.216
r_dihedral_angle_1_deg5.951
r_scangle_other4.922
r_scbond_it3.367
r_scbond_other3.364
r_mcangle_it2.46
r_mcangle_other2.46
r_angle_refined_deg2.292
r_mcbond_it1.725
r_mcbond_other1.677
r_angle_other_deg1.15
r_chiral_restr0.128
r_bond_refined_d0.023
r_gen_planes_refined0.014
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1242
Nucleic Acid Atoms
Solvent Atoms186
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing