1RWR

Crystal structure of filamentous hemagglutinin secretion domain


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8533.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.98α = 90
b = 43.04β = 104.07
c = 53.8γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.722025771

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 DIFFRACTIONMIRTHROUGHOUT1.7219.9324460131199.430.146360.143870.18957RANDOM16.021
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]
-1.19-0.740.97-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.94
r_scangle_it4.726
r_sphericity_free3.949
r_scbond_it2.951
r_sphericity_bonded2.123
r_mcangle_it1.98
r_angle_refined_deg1.634
r_rigid_bond_restr1.573
r_mcbond_it1.217
r_angle_other_deg0.794
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.94
r_scangle_it4.726
r_sphericity_free3.949
r_scbond_it2.951
r_sphericity_bonded2.123
r_mcangle_it1.98
r_angle_refined_deg1.634
r_rigid_bond_restr1.573
r_mcbond_it1.217
r_angle_other_deg0.794
r_symmetry_vdw_refined0.583
r_symmetry_hbond_refined0.553
r_symmetry_vdw_other0.387
r_nbd_other0.268
r_nbd_refined0.192
r_xyhbond_nbd_refined0.163
r_chiral_restr0.092
r_nbtor_other0.084
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2066
Nucleic Acid Atoms
Solvent Atoms295
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement