5JA0

Crystal structure of human FPPS with allosterically bound FPP


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2F7M 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.5295.150.08 M TrisHCl, 1.6 M ammonium phosphate, 20% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.7655.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 110.89α = 90
b = 110.89β = 90
c = 77.48γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX-3002014-09-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-10.97949CLSI08ID-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.949.5999.80.0390.131.59.73850936.118
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)
11.91.95991.1112.49.7

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2F7M1.949.5936427202599.750.174010.172010.2108RANDOM53.974
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]
-2.62-2.625.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.875
r_dihedral_angle_4_deg15.389
r_dihedral_angle_3_deg14.515
r_long_range_B_refined7.591
r_long_range_B_other7.591
r_dihedral_angle_1_deg5.58
r_scangle_other4.723
r_scbond_it3.203
r_scbond_other3.202
r_mcangle_other2.943
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.875
r_dihedral_angle_4_deg15.389
r_dihedral_angle_3_deg14.515
r_long_range_B_refined7.591
r_long_range_B_other7.591
r_dihedral_angle_1_deg5.58
r_scangle_other4.723
r_scbond_it3.203
r_scbond_other3.202
r_mcangle_other2.943
r_mcangle_it2.942
r_angle_refined_deg2.403
r_mcbond_it2.152
r_mcbond_other2.151
r_angle_other_deg1.246
r_chiral_restr0.159
r_bond_refined_d0.029
r_gen_planes_refined0.014
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2595
Nucleic Acid Atoms
Solvent Atoms182
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing