6YKG | pdb_00006ykg

Structure-based exploration of selectivity for ATM inhibitors in Huntingtons disease


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6I3U 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72931.4 M sodium malonate pH 7.0, 0.1 M BIS-TRIS
Crystal Properties
Matthews coefficientSolvent content
2.8556.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.864α = 90
b = 168.115β = 90
c = 61.692γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2016-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.966ESRFID30B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
13.1249.7399.80.9999315383
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.123.340.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE6I3U3.1249.731538381599.6760.2170.21470.210.26090.2656.468
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]
7.539-1.223-6.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.429
r_dihedral_angle_3_deg16.788
r_dihedral_angle_4_deg15.403
r_lrange_it6.572
r_lrange_other6.572
r_dihedral_angle_1_deg6.447
r_mcangle_it4.138
r_mcangle_other4.138
r_scangle_it4.111
r_scangle_other4.111
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4442
Nucleic Acid Atoms
Solvent Atoms1
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing