2J13

Structure of a family 4 carbohydrate esterase from Bacillus anthracis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.1 M CACODYLATE, PH 6.5, 0.2 M ZINC ACETATE, 18% POLYETHYLENE GLYCOL 8K
Crystal Properties
Matthews coefficientSolvent content
2.653

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.927α = 90
b = 56.927β = 90
c = 158.531γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2006-04-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
11.73099.20.0725.6533502
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)
11.71.7695.70.324.23.2

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1W1B1.73031740169799.20.1880.1860.23RANDOM24.01
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]
0.450.230.45-0.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.271
r_dihedral_angle_3_deg14.721
r_dihedral_angle_4_deg12.094
r_dihedral_angle_1_deg5.81
r_scangle_it4.091
r_scbond_it2.903
r_mcangle_it2.323
r_mcbond_it1.573
r_angle_refined_deg1.4
r_angle_other_deg0.922
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.271
r_dihedral_angle_3_deg14.721
r_dihedral_angle_4_deg12.094
r_dihedral_angle_1_deg5.81
r_scangle_it4.091
r_scbond_it2.903
r_mcangle_it2.323
r_mcbond_it1.573
r_angle_refined_deg1.4
r_angle_other_deg0.922
r_mcbond_other0.719
r_symmetry_vdw_other0.25
r_nbd_refined0.218
r_nbd_other0.192
r_nbtor_refined0.189
r_symmetry_vdw_refined0.169
r_xyhbond_nbd_refined0.14
r_symmetry_hbond_refined0.127
r_metal_ion_refined0.117
r_nbtor_other0.086
r_symmetry_metal_ion_refined0.086
r_chiral_restr0.084
r_bond_refined_d0.014
r_bond_other_d0.007
r_gen_planes_refined0.006
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_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 Atoms1669
Nucleic Acid Atoms
Solvent Atoms179
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing