2JG0

Family 37 trehalase from Escherichia coli in complex with 1- thiatrehazolin


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2JF4PBD ENTRY 2JF4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.515 MG/ML PROTEIN, 25% PEG3350 AND 0.1 M BIS-TRIS HCL, PH 6.5.
Crystal Properties
Matthews coefficientSolvent content
2.243

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.184α = 90
b = 101.719β = 90
c = 102.509γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.5301000.0912.65.383167
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)
11.51.581000.3545.3

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 REPLACEMENTTHROUGHOUTPBD ENTRY 2JF41.528.367895641131000.1490.1470.189RANDOM8.5
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]
-0.170.44-0.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.965
r_dihedral_angle_4_deg13.75
r_dihedral_angle_3_deg12.782
r_dihedral_angle_1_deg5.121
r_scangle_it2.997
r_scbond_it2.222
r_mcangle_it1.619
r_angle_refined_deg1.477
r_mcbond_it1.204
r_angle_other_deg0.946
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.965
r_dihedral_angle_4_deg13.75
r_dihedral_angle_3_deg12.782
r_dihedral_angle_1_deg5.121
r_scangle_it2.997
r_scbond_it2.222
r_mcangle_it1.619
r_angle_refined_deg1.477
r_mcbond_it1.204
r_angle_other_deg0.946
r_symmetry_vdw_other0.247
r_nbd_refined0.226
r_nbd_other0.204
r_nbtor_refined0.189
r_symmetry_hbond_refined0.147
r_xyhbond_nbd_refined0.127
r_symmetry_vdw_refined0.115
r_nbtor_other0.089
r_chiral_restr0.088
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms4040
Nucleic Acid Atoms
Solvent Atoms676
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing