1ZGK

1.35 angstrom structure of the Kelch domain of Keap1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52774% PEG 4000, 100 MM NA HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.652.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.745α = 90
b = 85.745β = 90
c = 147.818γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-ID

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
11.355099.90.07986.817.57129571295

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.3528.066196533181000.111750.111750.110650.13264RANDOM9.032
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]
-0.03-0.02-0.030.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.938
r_dihedral_angle_4_deg18.868
r_dihedral_angle_3_deg10.619
r_dihedral_angle_1_deg7.23
r_sphericity_free6.332
r_scangle_it4.088
r_scbond_it3.146
r_sphericity_bonded2.404
r_mcangle_it1.933
r_angle_refined_deg1.392
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.938
r_dihedral_angle_4_deg18.868
r_dihedral_angle_3_deg10.619
r_dihedral_angle_1_deg7.23
r_sphericity_free6.332
r_scangle_it4.088
r_scbond_it3.146
r_sphericity_bonded2.404
r_mcangle_it1.933
r_angle_refined_deg1.392
r_mcbond_it1.363
r_rigid_bond_restr1.205
r_angle_other_deg0.859
r_mcbond_other0.439
r_symmetry_vdw_other0.328
r_nbd_other0.204
r_nbd_refined0.197
r_nbtor_refined0.181
r_symmetry_hbond_refined0.145
r_symmetry_vdw_refined0.141
r_xyhbond_nbd_refined0.116
r_chiral_restr0.099
r_nbtor_other0.084
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2274
Nucleic Acid Atoms
Solvent Atoms377
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
CCP4data scaling
SOLVEphasing