4A86

Crystal Structure of Major Birch Pollen Allergen Bet v 1 a in ternary complex with kinetin and 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
1.9637.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.63α = 90
b = 55.56β = 93.36
c = 38γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2011-04-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.5937.9396.20.0515.93.717743
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)
11.591.6793.60.462.83.8

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 4A801.5937.931681890195.890.13940.135740.20672RANDOM18.362
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]
-0.19-0.290.040.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.3
r_dihedral_angle_4_deg33.314
r_sphericity_free32.097
r_scbond_it19.826
r_scangle_it19.396
r_mcangle_it15.814
r_sphericity_bonded14.247
r_dihedral_angle_3_deg13.672
r_mcbond_it12.265
r_mcbond_other6.256
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.3
r_dihedral_angle_4_deg33.314
r_sphericity_free32.097
r_scbond_it19.826
r_scangle_it19.396
r_mcangle_it15.814
r_sphericity_bonded14.247
r_dihedral_angle_3_deg13.672
r_mcbond_it12.265
r_mcbond_other6.256
r_dihedral_angle_1_deg5.118
r_rigid_bond_restr3.386
r_angle_refined_deg1.461
r_angle_other_deg0.857
r_nbd_refined0.254
r_symmetry_vdw_refined0.252
r_symmetry_vdw_other0.219
r_nbd_other0.209
r_xyhbond_nbd_refined0.194
r_nbtor_refined0.183
r_symmetry_hbond_refined0.165
r_nbtor_other0.087
r_chiral_restr0.082
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms1232
Nucleic Acid Atoms
Solvent Atoms145
Heterogen Atoms57

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing