1WB4

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


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5NA ACETATE 1M CD ACETATE 50 MM GLYCEROL 5% HEPES PH 7.5 100 MM
Crystal Properties
Matthews coefficientSolvent content
2.9558

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.066α = 90
b = 108.405β = 90
c = 113.18γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-10-13MSINGLE 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
11.420990.04355.41576442
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)
11.41.4293.30.237.24.2

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1GKL1.479.06146352770097.80.1130.1110.134RANDOM11.73
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]
0.38-0.17-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.906
r_scangle_it4.355
r_angle_other_deg3.244
r_scbond_it3.215
r_mcangle_it2.495
r_angle_refined_deg1.835
r_mcbond_it1.823
r_nbd_other0.287
r_nbd_refined0.275
r_symmetry_vdw_refined0.259
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.906
r_scangle_it4.355
r_angle_other_deg3.244
r_scbond_it3.215
r_mcangle_it2.495
r_angle_refined_deg1.835
r_mcbond_it1.823
r_nbd_other0.287
r_nbd_refined0.275
r_symmetry_vdw_refined0.259
r_symmetry_vdw_other0.211
r_xyhbond_nbd_refined0.196
r_nbtor_other0.146
r_chiral_restr0.141
r_symmetry_hbond_refined0.131
r_gen_planes_other0.058
r_bond_other_d0.044
r_gen_planes_refined0.042
r_bond_refined_d0.02
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 Atoms750
Heterogen Atoms94

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling