2E4T | pdb_00002e4t

Crystal structure of Cel44A, GH family 44 endoglucanase from Clostridium thermocellum


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.829814% PEG 3350, 0.1M MES-NaOH pH 5.8, 6mM ZnSO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.141.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.077α = 90
b = 59.155β = 90
c = 170.684γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315mirrors2005-11-12MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5A1.0000, 1.2824, 0.9800Photon FactoryBL-5A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
10.965098.90.12722.15.3295816292562-3-36.373
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.960.9991.70.3752.322.826836

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT0.9620277615147891000.133320.132640.130.146060.15RANDOM9.397
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]
-0.07-0.140.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.121
r_dihedral_angle_3_deg12.878
r_dihedral_angle_4_deg10.82
r_sphericity_free9.999
r_dihedral_angle_1_deg6.166
r_scangle_it3.859
r_sphericity_bonded3.843
r_scbond_it2.907
r_mcangle_it2.032
r_angle_refined_deg1.788
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.121
r_dihedral_angle_3_deg12.878
r_dihedral_angle_4_deg10.82
r_sphericity_free9.999
r_dihedral_angle_1_deg6.166
r_scangle_it3.859
r_sphericity_bonded3.843
r_scbond_it2.907
r_mcangle_it2.032
r_angle_refined_deg1.788
r_rigid_bond_restr1.514
r_mcbond_it1.452
r_nbtor_refined0.318
r_chiral_restr0.225
r_nbd_refined0.212
r_symmetry_vdw_refined0.138
r_xyhbond_nbd_refined0.112
r_symmetry_hbond_refined0.075
r_metal_ion_refined0.064
r_symmetry_metal_ion_refined0.032
r_bond_refined_d0.017
r_gen_planes_refined0.013
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4012
Nucleic Acid Atoms
Solvent Atoms574
Heterogen Atoms27

Software

Software
Software NamePurpose
REFMACrefinement
PFdata collection
DENZOdata reduction
SCALEPACKdata scaling
SHELXEmodel building