3KX6

Crystal structure of fructose-1,6-bisphosphate aldolase from Babesia bovis at 2.1A resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2PC4pdb entry 2PC4 modified with CCP4 program CHAINSAW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.2290EBS CRYO SCREEN H12: 50% PEG 200, 100MM PHOSPHATE/CITRATE PH 4.2, 200MM NACL; BABOA.00974.A AT 30MG/ML, PH N/A, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.5952.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.88α = 90
b = 114.16β = 90
c = 174.54γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2009-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.30.975484ALS5.0.3

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
12.12099.20.07119.7810076799984-333.47
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)
12.12.151000.3885.18.37365

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 2PC4 modified with CCP4 program CHAINSAW2.12010076799909499299.40.1620.1620.160.193RANDOM16.18
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]
0.421.74-2.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.232
r_dihedral_angle_4_deg19.12
r_dihedral_angle_3_deg13.399
r_dihedral_angle_1_deg5.696
r_scangle_it3.781
r_scbond_it2.288
r_angle_refined_deg1.425
r_mcangle_it1.293
r_angle_other_deg0.949
r_mcbond_it0.696
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.232
r_dihedral_angle_4_deg19.12
r_dihedral_angle_3_deg13.399
r_dihedral_angle_1_deg5.696
r_scangle_it3.781
r_scbond_it2.288
r_angle_refined_deg1.425
r_mcangle_it1.293
r_angle_other_deg0.949
r_mcbond_it0.696
r_mcbond_other0.224
r_chiral_restr0.085
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10279
Nucleic Acid Atoms
Solvent Atoms805
Heterogen Atoms92

Software

Software
Software NamePurpose
BOSdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling