2BV9

HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON DIFFERENT POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THERMOCELLUM LICHENASE, CtLIC26A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.3-1.2M NA FORMATE, 0.1M NA CACODYLATE BUFFERED AT PH 6.5 AND 5-20% PEG 4K
Crystal Properties
Matthews coefficientSolvent content
2.448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.828α = 90
b = 63.646β = 90
c = 100.021γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDRADII TOROIDAL MIRROR2003-07-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.53696.30.057.55.451705
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)
11.51.5896.30.114.55.3

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 DIFFRACTIONSADTHROUGHOUT1.536.51470842547960.1320.1310.157RANDOM9.39
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]
0.36-0.16-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.74
r_dihedral_angle_4_deg22.401
r_dihedral_angle_3_deg12.118
r_dihedral_angle_1_deg6.825
r_scangle_it3.313
r_scbond_it2.484
r_angle_other_deg1.742
r_mcbond_it1.591
r_mcangle_it1.565
r_angle_refined_deg1.459
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.74
r_dihedral_angle_4_deg22.401
r_dihedral_angle_3_deg12.118
r_dihedral_angle_1_deg6.825
r_scangle_it3.313
r_scbond_it2.484
r_angle_other_deg1.742
r_mcbond_it1.591
r_mcangle_it1.565
r_angle_refined_deg1.459
r_symmetry_vdw_other0.267
r_symmetry_hbond_refined0.243
r_nbd_other0.24
r_nbd_refined0.221
r_nbtor_refined0.207
r_symmetry_vdw_refined0.196
r_xyhbond_nbd_refined0.164
r_nbtor_other0.147
r_chiral_restr0.095
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_bond_other_d0.007
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 Atoms2307
Nucleic Acid Atoms
Solvent Atoms465
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SHELXDphasing