5NGK

The endo-beta1,6-glucanase BT3312


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293200 mM Sodium Bromide 100 mM Bis Tris Propane pH 6.5 and 20 % PEG 3350.
Crystal Properties
Matthews coefficientSolvent content
2.2545.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.418α = 90
b = 156.001β = 100.41
c = 78.05γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2014-01-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.9794DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.948.2497.40.99693.8114209
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9397.60.4661.84

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 REPLACEMENTTHROUGHOUT3RIL1.948.24108363556098.940.183790.181870.22124RANDOM33.579
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]
-4.42-0.433.211.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.64
r_dihedral_angle_4_deg15.432
r_dihedral_angle_3_deg13.32
r_dihedral_angle_1_deg7.014
r_long_range_B_refined5.247
r_long_range_B_other5.222
r_scangle_other3.856
r_mcangle_it3.124
r_mcangle_other3.124
r_scbond_it2.531
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.64
r_dihedral_angle_4_deg15.432
r_dihedral_angle_3_deg13.32
r_dihedral_angle_1_deg7.014
r_long_range_B_refined5.247
r_long_range_B_other5.222
r_scangle_other3.856
r_mcangle_it3.124
r_mcangle_other3.124
r_scbond_it2.531
r_scbond_other2.531
r_mcbond_it2.161
r_mcbond_other2.159
r_angle_refined_deg1.526
r_angle_other_deg0.986
r_chiral_restr0.094
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms10808
Nucleic Acid Atoms
Solvent Atoms607
Heterogen Atoms

Software

Software
Software NamePurpose
Aimlessdata scaling
MOLREPphasing
Cootmodel building
REFMACrefinement