1UP0

Structure of the endoglucanase Cel6 from Mycobacterium tuberculosis in complex with cellobiose at 1.75 angstrom


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.610 % PEG 4K, 100 MM NA ACETATE PH 4.6, 200 MM LISO4. THE PROTEIN WAS AT 10MG/ML AND INCUBATED WITH 1 MM OF FLUORESCEINYL DERIVED 1-BETA-METHYL-CELLOTRIOSIDE-THIO-GLUCOSIDE FOR 1 HOUR PRIOR CRYSTALLISATION. 30% PEG400 WAS ADDED AS CRYOPROTECTANT
Crystal Properties
Matthews coefficientSolvent content
2.0338.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.605α = 90
b = 93.095β = 90
c = 46.667γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCD2003-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.752099.40.1114.75.3275132
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)
11.751.811000.433.85

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 REPLACEMENTTHROUGHOUTCOMPLEX WITH SDP51.7519.826134137899.10.1440.1420.181RANDOM10.28
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]
-0.09-0.150.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.602
r_scangle_it3.986
r_scbond_it2.49
r_angle_refined_deg1.507
r_mcangle_it1.482
r_angle_other_deg0.874
r_mcbond_it0.846
r_nbd_other0.262
r_symmetry_vdw_other0.256
r_nbd_refined0.215
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.602
r_scangle_it3.986
r_scbond_it2.49
r_angle_refined_deg1.507
r_mcangle_it1.482
r_angle_other_deg0.874
r_mcbond_it0.846
r_nbd_other0.262
r_symmetry_vdw_other0.256
r_nbd_refined0.215
r_symmetry_hbond_refined0.143
r_xyhbond_nbd_refined0.142
r_chiral_restr0.087
r_nbtor_other0.085
r_symmetry_vdw_refined0.074
r_bond_refined_d0.015
r_bond_other_d0.007
r_gen_planes_refined0.007
r_gen_planes_other0.005
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 Atoms2144
Nucleic Acid Atoms
Solvent Atoms317
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling