2B20 | pdb_00002b20

Crystal Structure of Enterochelin Esterase from Shigella flexneri Enterochelin Esterase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9.5277potassium/sodium tartrate, CHES, litium sulfate, pH 9.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.160.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.173α = 90
b = 66.173β = 90
c = 252.125γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315mirrors2005-03-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9794APS19-ID

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
12.955099.80.118.420.61337512690
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)
2.953.06990.9692.916.61198

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.9540.11119461194661199.720.224480.224480.221780.21870.277380.2778RANDOM81.509
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]
0.460.46-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.245
r_dihedral_angle_3_deg22.767
r_dihedral_angle_4_deg20.718
r_dihedral_angle_1_deg7.977
r_scangle_it2.298
r_angle_refined_deg1.543
r_mcangle_it1.488
r_scbond_it1.353
r_mcbond_it0.816
r_nbtor_refined0.322
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.245
r_dihedral_angle_3_deg22.767
r_dihedral_angle_4_deg20.718
r_dihedral_angle_1_deg7.977
r_scangle_it2.298
r_angle_refined_deg1.543
r_mcangle_it1.488
r_scbond_it1.353
r_mcbond_it0.816
r_nbtor_refined0.322
r_nbd_refined0.249
r_symmetry_vdw_refined0.216
r_symmetry_hbond_refined0.182
r_xyhbond_nbd_refined0.178
r_chiral_restr0.115
r_bond_refined_d0.013
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3218
Nucleic Acid Atoms
Solvent Atoms50
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
SBC-Collectdata collection
HKL-2000data scaling
HKL-3000phasing
SHELXphasing
SOLVEphasing
CNSrefinement