2X81

STRUCTURE OF AURORA A IN COMPLEX WITH MLN8054


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MQ4PDB ENTRY 1MQ4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.60.2M K2HPO4, 20% PEG3350, 1MM TRIS(HYDROXYPROPYL)PHOSPHINE, pH 7.6
Crystal Properties
Matthews coefficientSolvent content
3.1260.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.21α = 90
b = 83.21β = 90
c = 167.241γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN944 CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF

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
12.9124.598.30.0718.25.880432100
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)
12.9396.20.4824.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 1MQ42.9124.52792736398.3380.2470.24380.3031RANDOM76.887
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]
-1.457-0.729-1.4572.186
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.185
r_dihedral_angle_4_deg20.188
r_dihedral_angle_3_deg14.873
r_dihedral_angle_1_deg4.612
r_angle_refined_deg0.97
r_scangle_it0.896
r_mcangle_it0.504
r_scbond_it0.494
r_nbtor_refined0.298
r_mcbond_it0.272
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.185
r_dihedral_angle_4_deg20.188
r_dihedral_angle_3_deg14.873
r_dihedral_angle_1_deg4.612
r_angle_refined_deg0.97
r_scangle_it0.896
r_mcangle_it0.504
r_scbond_it0.494
r_nbtor_refined0.298
r_mcbond_it0.272
r_symmetry_vdw_refined0.24
r_symmetry_hbond_refined0.232
r_nbd_refined0.174
r_xyhbond_nbd_refined0.111
r_chiral_restr0.063
r_bond_refined_d0.006
r_gen_planes_refined0.003
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 Atoms1877
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms34

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing