4GTR

FTase in complex with BMS analogue 13


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3EU5PDB ENTRY 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
3.2562.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 172.275α = 90
b = 172.275β = 90
c = 69.607γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2010-05-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9786SLSX10SA

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
12.229.9199.90.06118.85.6600556002340.6
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)
12.22.399.90.3874.55.5

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 REPLACEMENTTHROUGHOUTPDB ENTRY 3EU52.229.916005557015298899.960.180390.178710.21229RANDOM42.553
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]
1.230.621.23-1.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.171
r_dihedral_angle_4_deg18.288
r_dihedral_angle_3_deg17.061
r_dihedral_angle_1_deg6.895
r_angle_other_deg4.126
r_scangle_it3.087
r_scbond_it1.996
r_angle_refined_deg1.439
r_mcangle_it1.352
r_mcbond_it0.729
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.171
r_dihedral_angle_4_deg18.288
r_dihedral_angle_3_deg17.061
r_dihedral_angle_1_deg6.895
r_angle_other_deg4.126
r_scangle_it3.087
r_scbond_it1.996
r_angle_refined_deg1.439
r_mcangle_it1.352
r_mcbond_it0.729
r_symmetry_hbond_refined0.317
r_symmetry_vdw_other0.278
r_symmetry_vdw_refined0.269
r_nbd_other0.242
r_nbd_refined0.239
r_xyhbond_nbd_refined0.219
r_nbtor_refined0.186
r_nbtor_other0.11
r_chiral_restr0.085
r_bond_refined_d0.014
r_gen_planes_other0.008
r_gen_planes_refined0.006
r_bond_other_d
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5834
Nucleic Acid Atoms
Solvent Atoms405
Heterogen Atoms83

Software

Software
Software NamePurpose
MOSFLMdata reduction
PHASESphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling