4A8V

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


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4A80PDB ENTRY 4A80

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17pH 7
Crystal Properties
Matthews coefficientSolvent content
1.9938.31

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.76α = 90
b = 56β = 93.4
c = 38.08γ = 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
11.2328.2498.30.0811.53.639178
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)
11.231.388.80.155.32.5

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 4A801.2338.0137186197198.180.136570.134710.17094RANDOM12.06
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]
1.44-0.060.3-1.75
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free45.998
r_dihedral_angle_2_deg37.023
r_dihedral_angle_4_deg33.62
r_scangle_it18.098
r_scbond_it13.117
r_dihedral_angle_3_deg12.931
r_sphericity_bonded11.983
r_mcangle_it10.353
r_mcbond_it7.945
r_mcbond_other7.479
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free45.998
r_dihedral_angle_2_deg37.023
r_dihedral_angle_4_deg33.62
r_scangle_it18.098
r_scbond_it13.117
r_dihedral_angle_3_deg12.931
r_sphericity_bonded11.983
r_mcangle_it10.353
r_mcbond_it7.945
r_mcbond_other7.479
r_dihedral_angle_1_deg5.58
r_rigid_bond_restr3.599
r_angle_refined_deg1.751
r_angle_other_deg0.95
r_symmetry_vdw_refined0.282
r_nbd_refined0.249
r_xyhbond_nbd_refined0.234
r_nbd_other0.195
r_nbtor_refined0.185
r_symmetry_vdw_other0.174
r_symmetry_hbond_refined0.145
r_chiral_restr0.103
r_nbtor_other0.09
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms1230
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing