1W3K

ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX WITH CELLOBIO DERIVED-TETRAHYDROOXAZINE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15PROTEIN CONCENTRATION 20MG/ML, 1.3 M AMMONIUM SULPHATE PH 5.0, 25% GLYCEROL AS CRYOPROTECTANT
Crystal Properties
Matthews coefficientSolvent content
2.142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.565α = 90
b = 69.559β = 90
c = 76.79γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDSAGITALLY FOCUSING GE(220) AND A MULTILAYER2003-03-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.22098.10.04625.53.9285611
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)
11.21.2489.30.3762.933.23

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1OCQ1.251.385611452098.10.1140.1130.132RANDOM11.5
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]
1.55-0.83-0.72
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.167
r_dihedral_angle_4_deg18.042
r_dihedral_angle_3_deg11.025
r_dihedral_angle_1_deg6.315
r_scangle_it3.678
r_scbond_it2.691
r_mcangle_it1.808
r_angle_refined_deg1.499
r_mcbond_it1.482
r_angle_other_deg0.963
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.167
r_dihedral_angle_4_deg18.042
r_dihedral_angle_3_deg11.025
r_dihedral_angle_1_deg6.315
r_scangle_it3.678
r_scbond_it2.691
r_mcangle_it1.808
r_angle_refined_deg1.499
r_mcbond_it1.482
r_angle_other_deg0.963
r_mcbond_other0.54
r_symmetry_vdw_other0.268
r_symmetry_vdw_refined0.256
r_nbd_refined0.209
r_nbd_other0.188
r_nbtor_refined0.187
r_symmetry_hbond_refined0.177
r_xyhbond_nbd_refined0.138
r_chiral_restr0.099
r_nbtor_other0.087
r_bond_refined_d0.012
r_gen_planes_refined0.009
r_xyhbond_nbd_other0.009
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms2377
Nucleic Acid Atoms
Solvent Atoms460
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling