2VOI

Structure of mouse A1 bound to the Bid BH3-domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.1 M CITRIC ACID, KOH (PH 4.2), 18% PEG 2000, 0.4 M LICL
Crystal Properties
Matthews coefficientSolvent content
1.8433

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.737α = 90
b = 80.808β = 90
c = 32.184γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU IMAGE PLATEMSINGLE 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
12.128.5499.90.0419.13.699301
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)
12.12.2199.90.552.23.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 2VOF2.126.94945147899.80.2090.2070.242RANDOM52.29
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]
1.070.91-1.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.673
r_dihedral_angle_3_deg17.008
r_dihedral_angle_4_deg15.772
r_dihedral_angle_1_deg5.821
r_scangle_it1.932
r_scbond_it1.316
r_angle_refined_deg1.161
r_mcangle_it0.979
r_angle_other_deg0.807
r_mcbond_it0.616
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.673
r_dihedral_angle_3_deg17.008
r_dihedral_angle_4_deg15.772
r_dihedral_angle_1_deg5.821
r_scangle_it1.932
r_scbond_it1.316
r_angle_refined_deg1.161
r_mcangle_it0.979
r_angle_other_deg0.807
r_mcbond_it0.616
r_nbd_refined0.204
r_symmetry_hbond_refined0.203
r_nbtor_refined0.185
r_nbd_other0.16
r_xyhbond_nbd_refined0.138
r_symmetry_vdw_other0.129
r_symmetry_vdw_refined0.128
r_nbtor_other0.085
r_chiral_restr0.076
r_bond_refined_d0.01
r_gen_planes_refined0.004
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 Atoms1381
Nucleic Acid Atoms
Solvent Atoms25
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing