1GKL

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


X-RAY DIFFRACTION

Crystallization

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

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.101α = 90
b = 108.233β = 90
c = 112.964γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCDMIRROR2001-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
11.42099.60.04833.55.2148644
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)
11.41.4294.50.1366.62.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.419.92148644778299.60.1440.1430.16RANDOM
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg3.692
r_scangle_it2.655
r_scbond_it1.728
r_angle_other_deg1.418
r_mcangle_it1.352
r_mcbond_it0.847
r_nbtor_other0.62
r_nbd_refined0.613
r_nbd_other0.334
r_metal_ion_refined0.329
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg3.692
r_scangle_it2.655
r_scbond_it1.728
r_angle_other_deg1.418
r_mcangle_it1.352
r_mcbond_it0.847
r_nbtor_other0.62
r_nbd_refined0.613
r_nbd_other0.334
r_metal_ion_refined0.329
r_symmetry_vdw_refined0.255
r_symmetry_vdw_other0.221
r_symmetry_hbond_refined0.218
r_xyhbond_nbd_refined0.214
r_chiral_restr0.106
r_bond_refined_d0.01
r_gen_planes_refined0.007
r_bond_other_d0.006
r_gen_planes_other0.006
r_xyhbond_nbd_other0.002
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_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 Atoms751
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing