2AJT | pdb_00002ajt

Crystal structure of L-Arabinose Isomerase from E.coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293PEG 3350, Trisodium citrate dihydrate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.550.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 116.539α = 90
b = 116.539β = 90
c = 214.33γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTAM Q315Mirrors2005-04-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29A0.979NSLSX29A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.619.840.0760.07616.34.14429044290
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.6998.30.60.623.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 DIFFRACTIONSADTHROUGHOUTNONE2.619.844204442044224684.50.22030.217260.220.277960.21RANDOM63.114
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]
2.551.272.55-3.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.335
r_dihedral_angle_4_deg19.838
r_dihedral_angle_3_deg17.36
r_dihedral_angle_1_deg7.046
r_scangle_it1.343
r_angle_refined_deg1.287
r_scbond_it0.842
r_angle_other_deg0.806
r_mcangle_it0.572
r_mcbond_it0.365
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.335
r_dihedral_angle_4_deg19.838
r_dihedral_angle_3_deg17.36
r_dihedral_angle_1_deg7.046
r_scangle_it1.343
r_angle_refined_deg1.287
r_scbond_it0.842
r_angle_other_deg0.806
r_mcangle_it0.572
r_mcbond_it0.365
r_symmetry_vdw_other0.28
r_nbd_refined0.227
r_symmetry_hbond_refined0.188
r_nbd_other0.187
r_symmetry_vdw_refined0.182
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.171
r_nbtor_other0.087
r_chiral_restr0.071
r_mcbond_other0.06
r_bond_refined_d0.01
r_xyhbond_nbd_other0.007
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11392
Nucleic Acid Atoms
Solvent Atoms88
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SHELXDphasing
SOLVEphasing