5QQ9

PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000567a


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.529380 mM MES, 4 mM ZnSO4, 12.36% w/v PEG MME 550, 11.57% v/v glycerol
Crystal Properties
Matthews coefficientSolvent content
2.346.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.677α = 90
b = 57.677β = 90
c = 395.936γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2017-10-08SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.91587DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.61131.991000.0970.10.0240.99614.817.752625
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.611.651002.7722.870.7390.61414.93758

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 SYNTHESISTHROUGHOUT1YHK1.6165.9949393268699.220.19380.19140.2375RANDOM30.61
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]
0.380.190.38-1.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.736
r_dihedral_angle_4_deg17.379
r_dihedral_angle_3_deg14.515
r_dihedral_angle_1_deg5.695
r_mcangle_it3.733
r_mcbond_other2.731
r_mcbond_it2.725
r_angle_refined_deg2.191
r_angle_other_deg1.176
r_chiral_restr0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.736
r_dihedral_angle_4_deg17.379
r_dihedral_angle_3_deg14.515
r_dihedral_angle_1_deg5.695
r_mcangle_it3.733
r_mcbond_other2.731
r_mcbond_it2.725
r_angle_refined_deg2.191
r_angle_other_deg1.176
r_chiral_restr0.308
r_bond_refined_d0.024
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2871
Nucleic Acid Atoms
Solvent Atoms315
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
Aimlessdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction
REFMACphasing