1UP2

Structure of the endoglucanase Cel6 from Mycobacterium tuberculosis in complex with glucose-isofagomine at 1.9 angstrom


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.612 % PEG 4K, 12 % PEG 4K, 100 MM SODIUM ACTETATE PH 4.6, 200 MM LISO4. THE PROTEIN WAS AT 10MG/ML AND INCUBATED WITH 1 MM OF GLUCOSE-ISOFAGOMINE FOR 1 HOUR PRIOR CRYSTALLISATION. 30% PEG 400 ADDED AS CRYOPROTECTANT
Crystal Properties
Matthews coefficientSolvent content
2.0338.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.788α = 90
b = 92.83β = 90
c = 46.695γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMARRESEARCHOSMIC MIRRORS2003-05-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.92097.80.07114.62.8212482
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)
11.91.9795.10.2064.92.9

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 SDP51.919.820168107997.80.1340.1320.177RANDOM11.27
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]
0.05-0.160.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.546
r_scangle_it3.346
r_scbond_it2.103
r_angle_refined_deg1.537
r_mcangle_it1.164
r_angle_other_deg1.06
r_mcbond_it0.696
r_nbd_other0.257
r_symmetry_vdw_other0.252
r_nbd_refined0.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.546
r_scangle_it3.346
r_scbond_it2.103
r_angle_refined_deg1.537
r_mcangle_it1.164
r_angle_other_deg1.06
r_mcbond_it0.696
r_nbd_other0.257
r_symmetry_vdw_other0.252
r_nbd_refined0.221
r_xyhbond_nbd_refined0.144
r_symmetry_hbond_refined0.14
r_chiral_restr0.097
r_symmetry_vdw_refined0.093
r_nbtor_other0.084
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_gen_planes_other0.007
r_bond_other_d0.002
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 Atoms2145
Nucleic Acid Atoms
Solvent Atoms407
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling