2VMH

The structure of CBM51 from Clostridium perfringens GH95


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.4649.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.784α = 90
b = 76.784β = 90
c = 51.822γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
11.52099.80.0613.46.5265202
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)
11.51.5599.90.43.45.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.52026498140299.80.150.1480.184RANDOM12.31
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]
0.080.040.08-0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.964
r_dihedral_angle_3_deg11.762
r_dihedral_angle_1_deg7.08
r_scangle_it4.967
r_scbond_it3.919
r_mcangle_it2.481
r_mcbond_it1.811
r_angle_refined_deg1.603
r_angle_other_deg0.901
r_symmetry_vdw_other0.328
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.964
r_dihedral_angle_3_deg11.762
r_dihedral_angle_1_deg7.08
r_scangle_it4.967
r_scbond_it3.919
r_mcangle_it2.481
r_mcbond_it1.811
r_angle_refined_deg1.603
r_angle_other_deg0.901
r_symmetry_vdw_other0.328
r_symmetry_hbond_refined0.288
r_nbd_refined0.226
r_nbd_other0.205
r_symmetry_vdw_refined0.201
r_xyhbond_nbd_refined0.198
r_nbtor_refined0.176
r_chiral_restr0.119
r_nbtor_other0.09
r_bond_refined_d0.019
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
r_dihedral_angle_4_deg
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 Atoms1116
Nucleic Acid Atoms
Solvent Atoms162
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing