1KZ8

CRYSTAL STRUCTURE OF PORCINE FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH A NOVEL ALLOSTERIC-SITE INHIBITOR


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FPDPDB ID 1FPD

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.2pH 7.2
Crystal Properties
Matthews coefficientSolvent content
2.6753.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.65α = 90
b = 165.94β = 90
c = 79.223γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IICYALE MIRRORS1998-07-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
123097.90.04429.7854052-3
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)
122.0793.90.2147.774

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONDIFFERENCE FOURIERTHROUGHOUTPDB ID 1FPD23049955268197.430.179180.17730.21445RANDOM23.821
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]
1.62-0.59-1.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.715
r_scangle_it5.5
r_dihedral_angle_1_deg3.964
r_scbond_it3.535
r_mcangle_it3.016
r_angle_refined_deg2.136
r_mcbond_it1.67
r_angle_other_deg1.197
r_xyhbond_nbd_other0.345
r_symmetry_vdw_other0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.715
r_scangle_it5.5
r_dihedral_angle_1_deg3.964
r_scbond_it3.535
r_mcangle_it3.016
r_angle_refined_deg2.136
r_mcbond_it1.67
r_angle_other_deg1.197
r_xyhbond_nbd_other0.345
r_symmetry_vdw_other0.234
r_nbd_refined0.228
r_nbd_other0.221
r_symmetry_hbond_refined0.206
r_symmetry_vdw_refined0.181
r_chiral_restr0.121
r_xyhbond_nbd_refined0.118
r_nbtor_other0.083
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_gen_planes_other0.005
r_bond_other_d0.002
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4882
Nucleic Acid Atoms
Solvent Atoms540
Heterogen Atoms140

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
CCP4model building
REFMACrefinement
CCP4phasing