3CV1

Atomic Resolution Structures of Escherichia coli and Bacillis anthracis Malate Synthase A: Comparison with Isoform G and Implications for Structure Based Drug Design


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52980.1M Tris pH 7.5, 0.2M calcium acetate, 22% PEG 8K, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2846.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.031α = 90
b = 74.124β = 97.82
c = 71.917γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV2005-10-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.685096.9590022
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.681.7497.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIRASTHROUGHOUT1.683056011297096.520.178060.176470.20857RANDOM14.977
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]
0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.744
r_dihedral_angle_4_deg14.279
r_dihedral_angle_3_deg12.007
r_dihedral_angle_1_deg5.525
r_scangle_it2.688
r_scbond_it1.764
r_angle_refined_deg1.223
r_mcangle_it1.014
r_mcbond_it0.656
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.744
r_dihedral_angle_4_deg14.279
r_dihedral_angle_3_deg12.007
r_dihedral_angle_1_deg5.525
r_scangle_it2.688
r_scbond_it1.764
r_angle_refined_deg1.223
r_mcangle_it1.014
r_mcbond_it0.656
r_nbtor_refined0.304
r_nbd_refined0.193
r_metal_ion_refined0.185
r_symmetry_vdw_refined0.176
r_symmetry_hbond_refined0.134
r_xyhbond_nbd_refined0.112
r_chiral_restr0.086
r_bond_refined_d0.013
r_gen_planes_refined0.006
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_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 Atoms4187
Nucleic Acid Atoms
Solvent Atoms504
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
SBC-Collectdata collection
DENZOdata reduction
SCALEPACKdata scaling
SHELXSphasing