2JJ8

Structural Studies of Nucleoside Analog and Feedback Inhibitor Binding to Drosophila Melanogaster Multisubstrate Deoxyribonucleoside Kinase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1J90PDB ENTRY 1J90

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5pH 6.5
Crystal Properties
Matthews coefficientSolvent content
3.261.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 140.031α = 90
b = 111.868β = 90
c = 71.1γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-07-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.82099.40.119.33.6265962
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)
12.82.9599.80.473.13.6

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 1J902.82026596141199.50.2370.2350.271RANDOM39.65
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]
1.75-2.30.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.489
r_dihedral_angle_3_deg16.538
r_dihedral_angle_4_deg12.487
r_dihedral_angle_1_deg5.287
r_scangle_it2.407
r_angle_refined_deg1.836
r_scbond_it1.473
r_mcangle_it1.156
r_mcbond_it0.608
r_symmetry_hbond_refined0.455
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.489
r_dihedral_angle_3_deg16.538
r_dihedral_angle_4_deg12.487
r_dihedral_angle_1_deg5.287
r_scangle_it2.407
r_angle_refined_deg1.836
r_scbond_it1.473
r_mcangle_it1.156
r_mcbond_it0.608
r_symmetry_hbond_refined0.455
r_symmetry_vdw_refined0.358
r_nbtor_refined0.308
r_nbd_refined0.211
r_xyhbond_nbd_refined0.15
r_chiral_restr0.084
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6045
Nucleic Acid Atoms
Solvent Atoms56
Heterogen Atoms116

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing