2ACF

NMR STRUCTURE OF SARS-COV NON-STRUCTURAL PROTEIN NSP3A (SARS1) FROM SARS CORONAVIRUS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72771.5M sodium malonate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.651

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.495α = 90
b = 81.585β = 90
c = 125.465γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray200CCDADSC QUANTUM 315MIRRORS2005-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.97945SSRLBL11-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.45099.20.0620.04332.933.71545581545582216.53
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.430.590.592.823.210556

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)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 DIFFRACTIONSADTHROUGHOUT1.45022145609145609768399.20.1650.165410.164140.18916RANDOM16.531
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]
-0.60.74-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.576
r_dihedral_angle_4_deg18.018
r_dihedral_angle_3_deg11.623
r_dihedral_angle_1_deg6.487
r_scangle_it4.195
r_scbond_it3.184
r_mcangle_it1.767
r_angle_refined_deg1.696
r_mcbond_it1.526
r_angle_other_deg0.872
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.576
r_dihedral_angle_4_deg18.018
r_dihedral_angle_3_deg11.623
r_dihedral_angle_1_deg6.487
r_scangle_it4.195
r_scbond_it3.184
r_mcangle_it1.767
r_angle_refined_deg1.696
r_mcbond_it1.526
r_angle_other_deg0.872
r_mcbond_other0.29
r_symmetry_vdw_other0.24
r_symmetry_vdw_refined0.234
r_nbd_refined0.223
r_nbtor_refined0.178
r_nbd_other0.166
r_symmetry_hbond_refined0.159
r_xyhbond_nbd_refined0.149
r_chiral_restr0.106
r_nbtor_other0.088
r_xyhbond_nbd_other0.059
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.005
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5259
Nucleic Acid Atoms
Solvent Atoms950
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
Blu-Icedata collection
HKL-2000data scaling
SOLVEphasing