6FAM

Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with mannose-alpha-1,3-2-aminodeoxymannojirimycin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.42923M sodium acetate, pH 7.4
Crystal Properties
Matthews coefficientSolvent content
2.4549.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.101α = 90
b = 108.101β = 90
c = 67.507γ = 90
Symmetry
Space GroupI 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-07-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9795DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.1376.4499.10.0690.0750.0260.99910.27.514355913.59
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.131.15861.5011.6820.7350.414.8

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 REPLACEMENTTHROUGHOUT5M171.1376.44136411713399.020.123320.122220.14411RANDOM17.888
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]
-0.31-0.310.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.362
r_sphericity_free28.34
r_dihedral_angle_4_deg18.072
r_dihedral_angle_3_deg12.507
r_sphericity_bonded8.362
r_dihedral_angle_1_deg5.918
r_long_range_B_refined3.128
r_long_range_B_other2.64
r_scangle_other1.995
r_mcangle_other1.646
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.362
r_sphericity_free28.34
r_dihedral_angle_4_deg18.072
r_dihedral_angle_3_deg12.507
r_sphericity_bonded8.362
r_dihedral_angle_1_deg5.918
r_long_range_B_refined3.128
r_long_range_B_other2.64
r_scangle_other1.995
r_mcangle_other1.646
r_mcangle_it1.642
r_scbond_it1.611
r_scbond_other1.61
r_angle_refined_deg1.495
r_rigid_bond_restr1.483
r_mcbond_it1.276
r_mcbond_other1.269
r_angle_other_deg1.026
r_chiral_restr0.098
r_bond_refined_d0.01
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2829
Nucleic Acid Atoms
Solvent Atoms463
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
REFMACphasing