1W9W

Structure of a beta-1,3-glucan binding CBM6 from Bacillus halodurans in complex with laminarihexaose


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.6866.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.551α = 90
b = 61.551β = 90
c = 121.711γ = 90
Symmetry
Space GroupP 43 21 2

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
12.12095.50.0617.85.8129752
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)
12.12.1793.50.374.46

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 REPLACEMENTTHROUGHOUT2.1201297568995.50.2080.2050.267RANDOM44.4
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]
1.871.87-3.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.663
r_scangle_it4.168
r_scbond_it2.616
r_angle_refined_deg2.166
r_mcangle_it1.742
r_angle_other_deg1.394
r_mcbond_it0.961
r_symmetry_vdw_other0.297
r_nbd_other0.256
r_nbd_refined0.224
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.663
r_scangle_it4.168
r_scbond_it2.616
r_angle_refined_deg2.166
r_mcangle_it1.742
r_angle_other_deg1.394
r_mcbond_it0.961
r_symmetry_vdw_other0.297
r_nbd_other0.256
r_nbd_refined0.224
r_xyhbond_nbd_refined0.201
r_chiral_restr0.153
r_symmetry_hbond_refined0.14
r_symmetry_vdw_refined0.122
r_nbtor_other0.095
r_bond_refined_d0.019
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms1054
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms69

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing