1UX7

Carbohydrate-Binding Module CBM36 in complex with calcium and xylotriose


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5pH 6.50
Crystal Properties
Matthews coefficientSolvent content
238.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.581α = 90
b = 52.132β = 90
c = 54.766γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2003-10-15MSINGLE 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
11.530990.043274.818133
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)
11.51.55970.094123.2

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 REPLACEMENTTHROUGHOUTNATIVE STRUCTURE1.537.81721791599.20.1570.1550.202RANDOM12.05
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]
-0.33-1.251.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.835
r_scangle_it3.57
r_scbond_it2.438
r_angle_other_deg1.882
r_mcangle_it1.838
r_angle_refined_deg1.463
r_mcbond_it1.152
r_symmetry_vdw_other0.413
r_symmetry_vdw_refined0.302
r_nbd_other0.264
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.835
r_scangle_it3.57
r_scbond_it2.438
r_angle_other_deg1.882
r_mcangle_it1.838
r_angle_refined_deg1.463
r_mcbond_it1.152
r_symmetry_vdw_other0.413
r_symmetry_vdw_refined0.302
r_nbd_other0.264
r_nbd_refined0.196
r_symmetry_hbond_refined0.17
r_xyhbond_nbd_refined0.153
r_metal_ion_refined0.106
r_chiral_restr0.091
r_nbtor_other0.085
r_bond_refined_d0.011
r_gen_planes_refined0.007
r_gen_planes_other0.006
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_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 Atoms887
Nucleic Acid Atoms
Solvent Atoms160
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing