1UMZ

Xyloglucan endotransglycosylase in complex with the xyloglucan nonasaccharide XLLG.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1710 MG ML-1 PROTEIN SOLUTION 1:1 WITH 1.0 M NAOAC AND 0.2 M IMIDAZOLE PH 6.5
Crystal Properties
Matthews coefficientSolvent content
468

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 188.162α = 90
b = 188.162β = 90
c = 45.896γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2002-09-15MSINGLE 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
11.83096.70.06315.43.61838862
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)
11.81.8371.70.66222.2

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 1UN11.828.9979649421596.70.2030.2010.222RANDOM27.91
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.929
r_angle_other_deg4.163
r_scangle_it3.918
r_scbond_it2.478
r_mcangle_it1.935
r_angle_refined_deg1.562
r_mcbond_it1.038
r_nbd_other0.288
r_symmetry_vdw_other0.269
r_nbd_refined0.221
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.929
r_angle_other_deg4.163
r_scangle_it3.918
r_scbond_it2.478
r_mcangle_it1.935
r_angle_refined_deg1.562
r_mcbond_it1.038
r_nbd_other0.288
r_symmetry_vdw_other0.269
r_nbd_refined0.221
r_xyhbond_nbd_refined0.204
r_symmetry_vdw_refined0.169
r_nbtor_other0.121
r_symmetry_hbond_refined0.094
r_chiral_restr0.093
r_bond_refined_d0.014
r_gen_planes_other0.01
r_gen_planes_refined0.007
r_bond_other_d
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 Atoms4417
Nucleic Acid Atoms
Solvent Atoms245
Heterogen Atoms202

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing