4GTP

FTase in complex with BMS analogue 16


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3EU5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529220% (w/v) PEG 4000, 0.2M MgCl2, 0.1M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
3.2462.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 171.65α = 90
b = 171.65β = 90
c = 70.005γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-11-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0000SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.7529.9199.90.07817.86.3308753085547.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.752.851000.3656.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3EU52.7529.913087529277155799.970.179220.176710.22565RANDOM42.888
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]
0.350.180.35-0.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.689
r_dihedral_angle_4_deg21.336
r_dihedral_angle_3_deg19.313
r_dihedral_angle_1_deg7.086
r_angle_other_deg4.038
r_scangle_it3.34
r_scbond_it2.131
r_angle_refined_deg1.883
r_mcangle_it1.524
r_mcbond_it0.817
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.689
r_dihedral_angle_4_deg21.336
r_dihedral_angle_3_deg19.313
r_dihedral_angle_1_deg7.086
r_angle_other_deg4.038
r_scangle_it3.34
r_scbond_it2.131
r_angle_refined_deg1.883
r_mcangle_it1.524
r_mcbond_it0.817
r_symmetry_vdw_refined0.31
r_symmetry_vdw_other0.298
r_nbd_refined0.264
r_nbd_other0.255
r_nbtor_refined0.208
r_xyhbond_nbd_refined0.196
r_symmetry_hbond_refined0.141
r_nbtor_other0.111
r_chiral_restr0.108
r_metal_ion_refined0.076
r_bond_refined_d0.02
r_gen_planes_other0.009
r_gen_planes_refined0.007
r_bond_other_d
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5853
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms85

Software

Software
Software NamePurpose
MOSFLMdata reduction
PHASESphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling