2VZQ

C-terminal CBM35 from Amycolatopsis orientalis exo-chitosanase CsxA in complex with digalacturonic acid


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.9135.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.925α = 90
b = 54.772β = 100.16
c = 81.341γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-002

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
11.72098.80.19.26.6273172

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONOTHERTHROUGHOUT1.780.0625939137798.80.1740.1710.217RANDOM18.44
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]
1.760.21-0.85-0.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.787
r_dihedral_angle_4_deg13.375
r_dihedral_angle_3_deg12.067
r_dihedral_angle_1_deg7.202
r_scangle_it3.075
r_scbond_it2.082
r_angle_refined_deg1.736
r_mcangle_it1.388
r_mcbond_it0.893
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.787
r_dihedral_angle_4_deg13.375
r_dihedral_angle_3_deg12.067
r_dihedral_angle_1_deg7.202
r_scangle_it3.075
r_scbond_it2.082
r_angle_refined_deg1.736
r_mcangle_it1.388
r_mcbond_it0.893
r_nbtor_refined0.302
r_nbd_refined0.201
r_xyhbond_nbd_refined0.177
r_symmetry_vdw_refined0.17
r_symmetry_hbond_refined0.168
r_chiral_restr0.141
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms1828
Nucleic Acid Atoms
Solvent Atoms467
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement