4A85

Crystal Structure of Major Birch Pollen Allergen Bet v 1 a in complex with kinetin.


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
1.9838

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.69α = 90
b = 55.89β = 93.24
c = 38.04γ = 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
11.432.6482.80.0511.8322328
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)
11.41.4885.80.223.92.8

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 4A801.437.9821237107282.660.121650.118670.17973RANDOM14.262
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]
-0.95-0.11-0.171.11
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free53.571
r_dihedral_angle_4_deg37.809
r_dihedral_angle_2_deg35.888
r_sphericity_bonded15.258
r_dihedral_angle_3_deg14.378
r_scangle_it6.543
r_dihedral_angle_1_deg5.781
r_rigid_bond_restr4.98
r_scbond_it4.334
r_mcangle_it2.879
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free53.571
r_dihedral_angle_4_deg37.809
r_dihedral_angle_2_deg35.888
r_sphericity_bonded15.258
r_dihedral_angle_3_deg14.378
r_scangle_it6.543
r_dihedral_angle_1_deg5.781
r_rigid_bond_restr4.98
r_scbond_it4.334
r_mcangle_it2.879
r_angle_refined_deg2.006
r_mcbond_it1.801
r_angle_other_deg1.027
r_xyhbond_nbd_other0.839
r_mcbond_other0.532
r_xyhbond_nbd_refined0.418
r_symmetry_vdw_refined0.315
r_nbd_refined0.283
r_nbd_other0.208
r_nbtor_refined0.198
r_symmetry_vdw_other0.197
r_symmetry_hbond_refined0.158
r_chiral_restr0.13
r_nbtor_other0.093
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms1232
Nucleic Acid Atoms
Solvent Atoms150
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing