6PFK

PHOSPHOFRUCTOKINASE, INHIBITED T-STATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.8THE CRYSTALS WERE GROWN FROM 1.6 - 1.8M POTASSIUM TARTRATE, PH 7.8, WITH 10MM 2-PHOSPHOGLYCOLATE, 0.5MM EDTA, 0.5MM DTT. THE CRYSTALS WERE GROWN FROM 1.6 - 1.8M POTASSIUM TARTRATE, PH 7.8, WITH 10MM 2-PHOSPHOGLYCOLATE, 0.5MM EDTA, 0.5MM DTT. 2-PHOSPHOGLYCOLATE IS AN ANALOGUE OF THE NATURAL ALLOSTERIC INHIBITOR PHOSPHOENOLPYRUVATE, SO THIS STRUCTURE REPRESENTS THE ALLOSTERICALLY INHIBITED T-STATE. THE ASYMMETRIC UNIT OF THE CRYSTAL IS THE TETRAMER WHICH OCCURS IN SOLUTION - CHAINS A, B, C, D.
Crystal Properties
Matthews coefficientSolvent content
2.6854.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 132α = 90
b = 115.2β = 90
c = 96.2γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayMARRESEARCHM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1

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
12.620970.1263.544349

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.61541947970.1880.25533
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it6
p_scbond_it4.1
p_mcangle_it3.9
p_mcbond_it2.5
p_multtor_nbd0.266
p_singtor_nbd0.189
p_xyhbond_nbd0.186
p_chiral_restr0.128
p_angle_d0.039
p_planar_d0.039
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it6
p_scbond_it4.1
p_mcangle_it3.9
p_mcbond_it2.5
p_multtor_nbd0.266
p_singtor_nbd0.189
p_xyhbond_nbd0.186
p_chiral_restr0.128
p_angle_d0.039
p_planar_d0.039
p_bond_d0.011
p_plane_restr0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9395
Nucleic Acid Atoms
Solvent Atoms226
Heterogen Atoms36

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction