4Z06

C. bescii Family 3 pectate lyase double mutant K108A/R133A in complex with ALPHA-D-GALACTOPYRANURONIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M Tris pH 8.1 and 65.9% MPD
Crystal Properties
Matthews coefficientSolvent content
2.0840.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.68α = 90
b = 36.24β = 132.53
c = 99.82γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.98397SSRLBL11-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.5549.897.729.51349328
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.551.5896.15.212.9

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 DIFFRACTIONTHROUGHOUT1.5549.849328256597.390.162280.160170.20045RANDOM16.884
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]
0.040.04-0.210.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.855
r_dihedral_angle_3_deg12.564
r_dihedral_angle_1_deg7.006
r_long_range_B_refined6.106
r_long_range_B_other5.663
r_scangle_other3.716
r_scbond_it2.455
r_scbond_other2.454
r_mcangle_it2.135
r_mcangle_other2.134
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.855
r_dihedral_angle_3_deg12.564
r_dihedral_angle_1_deg7.006
r_long_range_B_refined6.106
r_long_range_B_other5.663
r_scangle_other3.716
r_scbond_it2.455
r_scbond_other2.454
r_mcangle_it2.135
r_mcangle_other2.134
r_angle_refined_deg1.987
r_mcbond_it1.481
r_mcbond_other1.479
r_angle_other_deg1.334
r_chiral_restr0.125
r_bond_refined_d0.021
r_gen_planes_refined0.01
r_gen_planes_other0.002
r_bond_other_d0.001
r_dihedral_angle_4_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2961
Nucleic Acid Atoms
Solvent Atoms485
Heterogen Atoms74

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing