2C71

The structure of a family 4 acetyl xylan esterase from Clostridium thermocellum in complex with a magnesium ion.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.2M MGCL 20% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
1.5218.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.064α = 90
b = 106.064β = 90
c = 35.466γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2004-10-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.053020.80.0520.83.8891532
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)
11.051.0791.30.43.53.2

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 DIFFRACTIONSADTHROUGHOUT1.0528.4184596443794.60.1250.1240.142RANDOM7.43
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]
0.080.08-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.639
r_dihedral_angle_4_deg21.807
r_dihedral_angle_3_deg13.271
r_dihedral_angle_1_deg6.448
r_mcbond_it4.527
r_mcangle_it4.516
r_scangle_it4.33
r_scbond_it3.456
r_angle_other_deg2.373
r_angle_refined_deg1.989
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.639
r_dihedral_angle_4_deg21.807
r_dihedral_angle_3_deg13.271
r_dihedral_angle_1_deg6.448
r_mcbond_it4.527
r_mcangle_it4.516
r_scangle_it4.33
r_scbond_it3.456
r_angle_other_deg2.373
r_angle_refined_deg1.989
r_symmetry_vdw_other0.313
r_chiral_restr0.29
r_nbd_refined0.282
r_nbd_other0.242
r_xyhbond_nbd_refined0.241
r_nbtor_refined0.177
r_symmetry_hbond_refined0.152
r_symmetry_vdw_refined0.109
r_nbtor_other0.092
r_bond_refined_d0.02
r_gen_planes_refined0.009
r_gen_planes_other0.006
r_bond_other_d0.002
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 Atoms1587
Nucleic Acid Atoms
Solvent Atoms376
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
SHELXphasing