5DXT

p110alpha with GDC-0326


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG 20000
Crystal Properties
Matthews coefficientSolvent content
2.652.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.507α = 90
b = 133.672β = 90
c = 141.339γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2010-12-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.99988SLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.2597.1296.80.05112.82.951953-3
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)
12.252.3397.60.3562.92.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.2597.1250478138897.020.228120.227210.26196RANDOM70.252
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]
1.041.54-2.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.132
r_dihedral_angle_3_deg12.798
r_dihedral_angle_4_deg10.93
r_dihedral_angle_1_deg5.066
r_scangle_it2.603
r_scbond_it1.847
r_mcangle_it1.273
r_mcbond_it1.068
r_angle_refined_deg1.051
r_angle_other_deg0.882
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.132
r_dihedral_angle_3_deg12.798
r_dihedral_angle_4_deg10.93
r_dihedral_angle_1_deg5.066
r_scangle_it2.603
r_scbond_it1.847
r_mcangle_it1.273
r_mcbond_it1.068
r_angle_refined_deg1.051
r_angle_other_deg0.882
r_mcbond_other0.158
r_nbtor_refined0.154
r_nbd_refined0.149
r_nbd_other0.126
r_symmetry_hbond_refined0.111
r_symmetry_vdw_other0.094
r_xyhbond_nbd_refined0.078
r_nbtor_other0.073
r_symmetry_vdw_refined0.069
r_chiral_restr0.061
r_bond_refined_d0.009
r_bond_other_d0.002
r_gen_planes_refined0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7187
Nucleic Acid Atoms
Solvent Atoms198
Heterogen Atoms32

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACrefinement
MOLREPphasing