3QPW

PFKFB3 in complex with Aluminum Tetrafluoride


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.530000 mM Tris-HCl, pH 7.5, 20-25% ethylene glycol, 200-400mM Tartaric Acid, 5% glycerol,12% polyethylene glycol 4000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
3.2862.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 102.709α = 90
b = 102.709β = 90
c = 257.044γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2007-04-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCAMD BEAMLINE GCPCC1.3808CAMDGCPCC

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
12.253099.5385303853011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.252.3398.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT2.253013657936579195098.730.201620.201620.19950.24216RANDOM43.859
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]
0.090.050.09-0.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.478
r_dihedral_angle_4_deg18.461
r_dihedral_angle_3_deg17.122
r_dihedral_angle_1_deg6.446
r_scangle_it4.758
r_scbond_it3.099
r_mcangle_it2.044
r_angle_refined_deg1.814
r_mcbond_it1.292
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.478
r_dihedral_angle_4_deg18.461
r_dihedral_angle_3_deg17.122
r_dihedral_angle_1_deg6.446
r_scangle_it4.758
r_scbond_it3.099
r_mcangle_it2.044
r_angle_refined_deg1.814
r_mcbond_it1.292
r_nbtor_refined0.307
r_nbd_refined0.24
r_symmetry_vdw_refined0.235
r_xyhbond_nbd_refined0.222
r_symmetry_hbond_refined0.135
r_chiral_restr0.125
r_bond_refined_d0.022
r_gen_planes_refined0.008
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_refined
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 Atoms3511
Nucleic Acid Atoms
Solvent Atoms256
Heterogen Atoms43

Software

Software
Software NamePurpose
HKL-2000data collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing