2HZI

Abl kinase domain in complex with PD180970


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2770.9 M NaAcetate, 0.1 M NaCacodylate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.0860.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.475α = 90
b = 131.533β = 90
c = 56.459γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2001-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.934ESRFID14-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.782.75899.50.070.078.34.887524
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.71.791000.4240.4241.74.912666

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.781.658309343650.176920.17550.20431RANDOM21.206
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]
0.640.15-0.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.586
r_dihedral_angle_1_deg4.882
r_scangle_it4.464
r_scbond_it2.823
r_mcangle_it1.785
r_angle_refined_deg1.685
r_angle_other_deg1.374
r_mcbond_it0.985
r_symmetry_vdw_refined0.281
r_nbd_refined0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg14.586
r_dihedral_angle_1_deg4.882
r_scangle_it4.464
r_scbond_it2.823
r_mcangle_it1.785
r_angle_refined_deg1.685
r_angle_other_deg1.374
r_mcbond_it0.985
r_symmetry_vdw_refined0.281
r_nbd_refined0.23
r_symmetry_hbond_refined0.204
r_nbd_other0.197
r_symmetry_vdw_other0.195
r_xyhbond_nbd_other0.166
r_xyhbond_nbd_refined0.165
r_chiral_restr0.1
r_nbtor_other0.097
r_bond_refined_d0.018
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4327
Nucleic Acid Atoms
Solvent Atoms540
Heterogen Atoms58

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
CCP4data scaling