5WXX

Crystal structure of Microcystis aeruginosa PCC 7806 aspartate racemase in complex with citrate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.528925% (w/v) polyethylene glycol 3350, 0.1 M sodium citrate, pH 6.5, 0.2 magnesium chloride
Crystal Properties
Matthews coefficientSolvent content
3.9168.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 128.751α = 90
b = 128.751β = 90
c = 46.182γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2011-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.97930SSRFBL17U

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
12.35111.599.932.412.718567
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.352.39

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 DIFFRACTIONSADTHROUGHOUT2.3542.6671761194099.860.187320.186510.20217RANDOM48.978
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]
-1.23-0.62-1.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.802
r_dihedral_angle_4_deg20.039
r_dihedral_angle_3_deg14.853
r_dihedral_angle_1_deg6.093
r_long_range_B_refined5.642
r_long_range_B_other5.641
r_scangle_other4.22
r_mcangle_it2.811
r_mcangle_other2.811
r_scbond_other2.471
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.802
r_dihedral_angle_4_deg20.039
r_dihedral_angle_3_deg14.853
r_dihedral_angle_1_deg6.093
r_long_range_B_refined5.642
r_long_range_B_other5.641
r_scangle_other4.22
r_mcangle_it2.811
r_mcangle_other2.811
r_scbond_other2.471
r_scbond_it2.468
r_mcbond_it1.721
r_mcbond_other1.719
r_angle_refined_deg1.165
r_angle_other_deg0.879
r_chiral_restr0.065
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1786
Nucleic Acid Atoms
Solvent Atoms79
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing