7MP2

CRYSTAL STRUCTURE OF NATIVE BOVINE ARRESTIN 1 IN COMPLEX WITH 1D-MYO-INOSITOL 1,5-BISDIPHOSPHATE TETRAKISPHOSPHATE (1,5-PP IP4)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7JTB 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72810.1 M Bis-Tris propane, 35% 2-Ethoxyethanol, 0.001 mM Magnesium acetate, 5 mM 1D-MYO-INOSITOL 1,5-BISDIPHOSPHATE TETRAKISPHOSPHATE
Crystal Properties
Matthews coefficientSolvent content
3.9468.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 168.9α = 90
b = 187.094β = 90
c = 90.385γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2020-11-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.979460SSRLBL12-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
135099.70.2040.99912.7113.35810287.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
133.1898.73.6230.5960.69

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT7JTB349.1653859277597.40.21140.20970.2455RANDOM104.153
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]
2.215.58-7.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.599
r_dihedral_angle_4_deg15.163
r_dihedral_angle_3_deg15.021
r_dihedral_angle_1_deg7.621
r_angle_refined_deg1.243
r_angle_other_deg1.055
r_chiral_restr0.039
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.599
r_dihedral_angle_4_deg15.163
r_dihedral_angle_3_deg15.021
r_dihedral_angle_1_deg7.621
r_angle_refined_deg1.243
r_angle_other_deg1.055
r_chiral_restr0.039
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11504
Nucleic Acid Atoms
Solvent Atoms9
Heterogen Atoms264

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XDSdata scaling
REFMACphasing