2C4A

Structure of Neuraminidase Subtype N9 Complexed with 30 MM Sialic Acid (NANA, NEU5AC), Crystal Soaked for 3 Hours at 291 K.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7NN9PDB ENTRY 7NN9

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.8PROTEIN WAS CRYSTALLISED FROM 1.9M POTASSIUM PHOSPHATE PH 6.8, THEN SOAKED FOR 3 HOURS IN 30 MM NEU5AC
Crystal Properties
Matthews coefficientSolvent content
2.9458.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.336α = 90
b = 181.336β = 90
c = 181.336γ = 90
Symmetry
Space GroupI 4 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateCONFOCAL OSMIC BLUE2004-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200H

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
12.1538.661000.125.59.92787416.57
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)
12.152.211000.272.89.4

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 REPLACEMENTTHROUGHOUTPDB ENTRY 7NN92.1530.126444140199.90.160.1580.205RANDOM12.2
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.305
r_dihedral_angle_4_deg18.688
r_dihedral_angle_3_deg13.154
r_dihedral_angle_1_deg7.647
r_scangle_it2.911
r_scbond_it1.98
r_angle_refined_deg1.602
r_mcangle_it1.057
r_mcbond_it0.689
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.305
r_dihedral_angle_4_deg18.688
r_dihedral_angle_3_deg13.154
r_dihedral_angle_1_deg7.647
r_scangle_it2.911
r_scbond_it1.98
r_angle_refined_deg1.602
r_mcangle_it1.057
r_mcbond_it0.689
r_nbtor_refined0.31
r_nbd_refined0.287
r_symmetry_vdw_refined0.19
r_xyhbond_nbd_refined0.141
r_chiral_restr0.111
r_symmetry_hbond_refined0.092
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3067
Nucleic Acid Atoms
Solvent Atoms259
Heterogen Atoms190

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing