1L5J | pdb_00001l5j

CRYSTAL STRUCTURE OF E. COLI ACONITASE B.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.1290ammonium sulphate, HEPES, cobalt chloride, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
3.5765.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 138.97α = 90
b = 169.63β = 90
c = 113.38γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCH1996-08-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.50.900SRSPX9.5

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
12.42096.020.073133.04100790100790-329.7
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)
2.42.4493.60.4492.23

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 (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT2.420100790100790501996.020.153750.151150.150.202780.2RANDOM37.576
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]
0.720.03-0.75
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it19.008
r_scangle_it18.713
r_dihedral_angle_3_deg16.149
r_mcangle_it13.099
r_mcbond_it12.374
r_dihedral_angle_1_deg3.203
r_angle_refined_deg1.177
r_symmetry_hbond_refined0.281
r_symmetry_vdw_refined0.244
r_nbd_refined0.236
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it19.008
r_scangle_it18.713
r_dihedral_angle_3_deg16.149
r_mcangle_it13.099
r_mcbond_it12.374
r_dihedral_angle_1_deg3.203
r_angle_refined_deg1.177
r_symmetry_hbond_refined0.281
r_symmetry_vdw_refined0.244
r_nbd_refined0.236
r_xyhbond_nbd_refined0.148
r_chiral_restr0.087
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13104
Nucleic Acid Atoms
Solvent Atoms580
Heterogen Atoms38

Software

Software
Software NamePurpose
MLPHAREphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling