1PD3

Influenza A NEP M1-binding domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5298PROTEIN IN 20 MM TRIS-HCL PH7.5, 150 MM NACL, HANGING DROP METHOD, ROOM TEMPERATURE, vapor diffusion, hanging drop, temperature 298.0K
Crystal Properties
Matthews coefficientSolvent content
4.6273.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.691α = 90
b = 82.691β = 90
c = 61.111γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-09-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.646.699.60.090.0963.8730248.47
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)
12.62.741000.320.3223.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMIRTHROUGHOUT2.619.8869623401000.1790.1760.244RANDOM43.46
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]
3.61.83.6-5.4
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it9.585
r_dihedral_angle_1_deg7.127
r_scbond_it5.826
r_mcangle_it3.534
r_angle_refined_deg3.302
r_mcbond_it1.773
r_symmetry_hbond_refined0.695
r_symmetry_vdw_refined0.323
r_nbd_refined0.268
r_xyhbond_nbd_refined0.263
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it9.585
r_dihedral_angle_1_deg7.127
r_scbond_it5.826
r_mcangle_it3.534
r_angle_refined_deg3.302
r_mcbond_it1.773
r_symmetry_hbond_refined0.695
r_symmetry_vdw_refined0.323
r_nbd_refined0.268
r_xyhbond_nbd_refined0.263
r_chiral_restr0.188
r_bond_refined_d0.043
r_gen_planes_refined0.013
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms948
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SOLVEphasing