4A80

Crystal Structure of Major Birch Pollen Allergen Bet v 1 a in complex with 8-Anilinonaphthalene-1-sulfonate (ANS)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FM4PDB ENTRY 1FM4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17pH 7
Crystal Properties
Matthews coefficientSolvent content
1.9737.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.69α = 90
b = 55.58β = 93.76
c = 37.96γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMIRRORS2010-08-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.1BESSY14.1

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
11.9637.8890.50.0411.133.38488
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)
11.962.0798.80.0621.83.3

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 1FM41.9637.88848741290.460.147310.144370.20521RANDOM13.387
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]
-0.340.190.52-0.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.621
r_sphericity_free35.06
r_dihedral_angle_4_deg27.397
r_dihedral_angle_3_deg12.292
r_scangle_it12.099
r_scbond_it9.945
r_mcangle_it7.405
r_sphericity_bonded5.963
r_dihedral_angle_1_deg5.723
r_mcbond_it5.488
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.621
r_sphericity_free35.06
r_dihedral_angle_4_deg27.397
r_dihedral_angle_3_deg12.292
r_scangle_it12.099
r_scbond_it9.945
r_mcangle_it7.405
r_sphericity_bonded5.963
r_dihedral_angle_1_deg5.723
r_mcbond_it5.488
r_mcbond_other2.303
r_rigid_bond_restr1.183
r_angle_refined_deg1.102
r_angle_other_deg0.882
r_nbd_refined0.213
r_nbd_other0.183
r_nbtor_refined0.174
r_xyhbond_nbd_refined0.171
r_xyhbond_nbd_other0.095
r_nbtor_other0.084
r_chiral_restr0.066
r_bond_other_d0.01
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1232
Nucleic Acid Atoms
Solvent Atoms115
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing