1GKK

Feruloyl esterase domain of XynY from clostridium thermocellum


X-RAY DIFFRACTION

Crystallization

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

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.381α = 90
b = 108.793β = 90
c = 113.877γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC QUANTUM 4CYLINDRICAL GRAZING INCIDENCE MIRROR2000-12-15MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.9754,0.9796ESRFID29

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
11.63099.10.055153.9106584
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)
11.61.6995.10.22432.9

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 DIFFRACTIONMADTHROUGHOUT1.6201011735323990.1550.1540.173RANDOM
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_scangle_it3.476
r_dihedral_angle_3_deg2.801
r_scbond_it2.337
r_angle_other_deg1.576
r_mcangle_it1.511
r_mcbond_it0.919
r_nbtor_other0.323
r_symmetry_vdw_refined0.288
r_symmetry_vdw_other0.236
r_nbd_refined0.224
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it3.476
r_dihedral_angle_3_deg2.801
r_scbond_it2.337
r_angle_other_deg1.576
r_mcangle_it1.511
r_mcbond_it0.919
r_nbtor_other0.323
r_symmetry_vdw_refined0.288
r_symmetry_vdw_other0.236
r_nbd_refined0.224
r_nbd_other0.197
r_symmetry_hbond_refined0.179
r_metal_ion_refined0.173
r_xyhbond_nbd_refined0.136
r_chiral_restr0.108
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_gen_planes_other0.006
r_bond_other_d0.003
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
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 Atoms4574
Nucleic Acid Atoms
Solvent Atoms751
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
TRUNCATEdata scaling
SOLVEphasing