2CKS

X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THERMOBIFIDA FUSCA ENDOGLUCANASE CEL5A (E5)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.2PROTEIN WAS CRYSTALLISED USING THE HANGING DROP VAPOUR DIFFUSION METHOD BY MIXING 2 MICROLITER OF WELL SOLUTION CONTAINING 10 % PEG 8000, 0.1 M HEPES PH 7.0, 0.1 M NA ACETATE, 5MM ZN ACETATE WITH 2 MICROLITER 1MG/ML PROTEIN SOLUTION AND 0.5 MICROLITER OF 20 % BENZAMIDINE
Crystal Properties
Matthews coefficientSolvent content
1.830.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.888α = 90
b = 70.97β = 94.05
c = 75.624γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-09-28MSINGLE 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
11.642.399.80.0815.1467888
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)
11.61.6499.80.274.13.4

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 REPLACEMENTTHROUGHOUTTHEORETICAL MODEL PRODUCED BY SWISS-MODEL1.642.2664443344299.70.1420.1420.169RANDOM8.97
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]
0.18-0.16-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.788
r_angle_other_deg4.483
r_scangle_it2.461
r_scbond_it1.518
r_angle_refined_deg1.134
r_mcangle_it0.953
r_mcbond_it0.502
r_symmetry_vdw_other0.283
r_nbd_other0.274
r_symmetry_vdw_refined0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.788
r_angle_other_deg4.483
r_scangle_it2.461
r_scbond_it1.518
r_angle_refined_deg1.134
r_mcangle_it0.953
r_mcbond_it0.502
r_symmetry_vdw_other0.283
r_nbd_other0.274
r_symmetry_vdw_refined0.234
r_nbd_refined0.224
r_symmetry_hbond_refined0.194
r_nbtor_other0.122
r_xyhbond_nbd_refined0.116
r_chiral_restr0.071
r_bond_refined_d0.007
r_gen_planes_other0.006
r_gen_planes_refined0.005
r_bond_other_d
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 Atoms4810
Nucleic Acid Atoms
Solvent Atoms640
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing