7MOR

CRYSTAL STRUCTURE OF NATIVE BOVINE ARRESTIN 1 IN COMPLEX WITH 5-METHYLENEBIPHOSPHONATE INOSITOL PENTAKISPHAOPHATE (5-PCP IP5)


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 M Magnesium acetate, 10 mM 5-Methylenebisphosphonate inositol pentakisphosphate
Crystal Properties
Matthews coefficientSolvent content
3.9969.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 169.681α = 90
b = 187.398β = 90
c = 90.926γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2020-08-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS-II BEAMLINE 17-ID-20.979358NSLS-II17-ID-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
12.85099.90.1240.99914.958.377178180.5
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)
12.82.9799.62.340.605

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 SYNTHESISTHROUGHOUT7JTB2.848.4768199357399.880.21610.21460.2456RANDOM93.762
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]
2.952.83-5.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.807
r_dihedral_angle_3_deg13.845
r_dihedral_angle_4_deg13.235
r_dihedral_angle_1_deg7.171
r_angle_refined_deg1.23
r_angle_other_deg1.036
r_chiral_restr0.04
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.001
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.807
r_dihedral_angle_3_deg13.845
r_dihedral_angle_4_deg13.235
r_dihedral_angle_1_deg7.171
r_angle_refined_deg1.23
r_angle_other_deg1.036
r_chiral_restr0.04
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11269
Nucleic Acid Atoms
Solvent Atoms28
Heterogen Atoms240

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XDSdata scaling
REFMACphasing