4GTO

FTase in complex with BMS analogue 14


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
3.2662.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 172.704α = 90
b = 172.704β = 90
c = 69.586γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2008-11-29MSINGLE 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
12.1529.91990.05415.94646046395341
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)
12.152.2599.80.3654.23.9

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 REPLACEMENTTHROUGHOUT3EU52.1529.916460460748319099.020.189550.187630.22518RANDOM37.95
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]
1.480.741.48-2.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.474
r_dihedral_angle_4_deg18.877
r_dihedral_angle_3_deg16.026
r_dihedral_angle_1_deg5.722
r_scangle_it4.35
r_angle_other_deg4.146
r_mcbond_other3.186
r_mcangle_it2.806
r_scbond_it2.712
r_mcbond_it1.689
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.474
r_dihedral_angle_4_deg18.877
r_dihedral_angle_3_deg16.026
r_dihedral_angle_1_deg5.722
r_scangle_it4.35
r_angle_other_deg4.146
r_mcbond_other3.186
r_mcangle_it2.806
r_scbond_it2.712
r_mcbond_it1.689
r_angle_refined_deg1.238
r_symmetry_vdw_refined0.303
r_symmetry_vdw_other0.288
r_nbd_refined0.287
r_nbd_other0.273
r_xyhbond_nbd_refined0.249
r_symmetry_hbond_refined0.196
r_nbtor_refined0.183
r_metal_ion_refined0.157
r_nbtor_other0.108
r_chiral_restr0.074
r_bond_refined_d0.01
r_gen_planes_other0.006
r_gen_planes_refined0.004
r_bond_other_d
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5848
Nucleic Acid Atoms
Solvent Atoms562
Heterogen Atoms65

Software

Software
Software NamePurpose
MOSFLMdata reduction
PHASESphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling