1WB6

S954A mutant of the feruloyl esterase module from clostridium thermocellum complexed with vanillate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GKLPDB ENTRY 1GKL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51M NA ACETATE 100MM HEPES PH 7.5, 50MM CD ACETATE, 5% GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
2.9558

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.994α = 90
b = 108.462β = 90
c = 113.026γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2001-10-12MSINGLE 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
11.48099.30.0626.34.41576802
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)
11.41.4294.70.333.13.4

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 1GKL1.420147390775798.40.1180.1170.14RANDOM12.18
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]
0.13-0.30.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.984
r_scangle_it4.362
r_scbond_it3.102
r_angle_other_deg2.622
r_mcangle_it2.349
r_angle_refined_deg1.683
r_mcbond_it1.656
r_symmetry_vdw_other0.3
r_nbd_other0.258
r_symmetry_vdw_refined0.238
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.984
r_scangle_it4.362
r_scbond_it3.102
r_angle_other_deg2.622
r_mcangle_it2.349
r_angle_refined_deg1.683
r_mcbond_it1.656
r_symmetry_vdw_other0.3
r_nbd_other0.258
r_symmetry_vdw_refined0.238
r_nbd_refined0.235
r_symmetry_hbond_refined0.156
r_xyhbond_nbd_refined0.146
r_chiral_restr0.125
r_nbtor_other0.093
r_bond_other_d0.092
r_gen_planes_other0.071
r_gen_planes_refined0.04
r_bond_refined_d0.018
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 Atoms4570
Nucleic Acid Atoms
Solvent Atoms686
Heterogen Atoms96

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling