2VOG

Structure of mouse A1 bound to the Bmf BH3-domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
118% PEG 2000, 0.88 M LICL, 0.1 M CITRIC ACID, KOH (PH 4.35)
Crystal Properties
Matthews coefficientSolvent content
1.7229

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.654α = 90
b = 68.05β = 90
c = 32.136γ = 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
11.923.8199.90.0619.14120891
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)
11.9299.80.362.93.7

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 2VOF1.923.811151257799.90.1930.1910.231RANDOM26.59
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]
0.56-0.38-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.816
r_dihedral_angle_3_deg14.537
r_dihedral_angle_4_deg13.617
r_dihedral_angle_1_deg4.831
r_scangle_it3.558
r_scbond_it2.443
r_mcangle_it1.402
r_angle_refined_deg1.256
r_mcbond_it1.071
r_angle_other_deg0.862
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.816
r_dihedral_angle_3_deg14.537
r_dihedral_angle_4_deg13.617
r_dihedral_angle_1_deg4.831
r_scangle_it3.558
r_scbond_it2.443
r_mcangle_it1.402
r_angle_refined_deg1.256
r_mcbond_it1.071
r_angle_other_deg0.862
r_nbd_refined0.228
r_nbtor_refined0.187
r_xyhbond_nbd_refined0.172
r_symmetry_vdw_other0.164
r_nbd_other0.161
r_symmetry_hbond_refined0.137
r_chiral_restr0.089
r_nbtor_other0.08
r_symmetry_vdw_refined0.072
r_bond_refined_d0.012
r_gen_planes_refined0.005
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 Atoms1343
Nucleic Acid Atoms
Solvent Atoms49
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing