2CML

Structure of Neuraminidase from English Duck Subtype N6 Complexed with 30 MM ZANAMIVIR, Crystal Soaked for 3 Hours at 291 K.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1V0ZPDB ENTRY 1V0Z

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
172930.15 M NACL, 20% PEG 3350 AT 293 K, pH 7.00
Crystal Properties
Matthews coefficientSolvent content
2.550.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.241α = 90
b = 73.685β = 90.29
c = 106.684γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHCONFOCAL OSMIC BLUE2004-06-18MSINGLE 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
12.153288.20.098.328067917.32
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)
12.152.2565.80.282.72

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 1V0Z2.1530.776617403890.30.1830.180.232RANDOM13.81
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]
-1.26-0.112.31-1.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.829
r_dihedral_angle_4_deg18.897
r_dihedral_angle_3_deg15.079
r_dihedral_angle_1_deg8.665
r_scangle_it3.606
r_scbond_it2.483
r_angle_refined_deg2.037
r_mcangle_it1.432
r_mcbond_it0.937
r_nbtor_refined0.311
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.829
r_dihedral_angle_4_deg18.897
r_dihedral_angle_3_deg15.079
r_dihedral_angle_1_deg8.665
r_scangle_it3.606
r_scbond_it2.483
r_angle_refined_deg2.037
r_mcangle_it1.432
r_mcbond_it0.937
r_nbtor_refined0.311
r_nbd_refined0.248
r_symmetry_vdw_refined0.209
r_xyhbond_nbd_refined0.19
r_symmetry_hbond_refined0.178
r_chiral_restr0.136
r_bond_refined_d0.021
r_gen_planes_refined0.008
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 Atoms12033
Nucleic Acid Atoms
Solvent Atoms386
Heterogen Atoms641

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing