2JCN

The crystal structure of BAK1 - a mitochondrial apoptosis regulator


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.522% PEG3350, 20% GLYCEROL, 0.2M SODIUM SULPHATE, 2MM TCEP, 0.3M NACL, 20 MM HEPES PH7.5, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.0439.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.77α = 90
b = 62.77β = 90
c = 138.07γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-09-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.82099.70.053820.17313450
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)
11.821000.448.120.7

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 DIFFRACTIONMIRASTHROUGHOUT1.819.691483278599.90.1890.1870.232RANDOM24.04
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]
0.280.140.28-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.478
r_dihedral_angle_3_deg15.563
r_dihedral_angle_4_deg12.117
r_dihedral_angle_1_deg7.42
r_scangle_it3.412
r_scbond_it2.554
r_mcangle_it1.858
r_mcbond_it1.579
r_angle_refined_deg1.426
r_angle_other_deg0.915
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.478
r_dihedral_angle_3_deg15.563
r_dihedral_angle_4_deg12.117
r_dihedral_angle_1_deg7.42
r_scangle_it3.412
r_scbond_it2.554
r_mcangle_it1.858
r_mcbond_it1.579
r_angle_refined_deg1.426
r_angle_other_deg0.915
r_symmetry_vdw_refined0.342
r_symmetry_vdw_other0.248
r_nbd_refined0.236
r_symmetry_hbond_refined0.202
r_nbtor_refined0.192
r_xyhbond_nbd_refined0.188
r_nbd_other0.177
r_chiral_restr0.103
r_nbtor_other0.086
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.001
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_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 Atoms1264
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SOLVEphasing