1TRG

E. COLI THYMIDYLATE SYNTHASE IN SYMMETRIC COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18pH 8.0
Crystal Properties
Matthew coefficientSolvent content
2.8252.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.96α = 90
b = 71.96β = 90
c = 115.1γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287IMAGE PLATERIGAKU RAXIS IICCOLLIMATOR1995-11-29M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.95077.40.0970.09714.23.13780718.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.98450.2750.3213.11.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTONE MONOMER OF PDB ENTRY 1KCE1.97220071199573.90.180.180.23RANDOM20.9
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]
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d24.5
x_scangle_it4.91
x_mcangle_it3.44
x_scbond_it3.37
x_mcbond_it2.51
x_angle_deg1.5
x_improper_angle_d1.18
x_bond_d0.007
x_angle_deg_prot
x_bond_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d24.5
x_scangle_it4.91
x_mcangle_it3.44
x_scbond_it3.37
x_mcbond_it2.51
x_angle_deg1.5
x_improper_angle_d1.18
x_bond_d0.007
x_angle_deg_prot
x_bond_d_na
x_angle_d
x_dihedral_angle_d_prot
x_angle_d_na
x_improper_angle_d_na
x_improper_angle_d_prot
x_angle_d_prot
x_bond_d_prot
x_angle_deg_na
x_dihedral_angle_d_na
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2153
Nucleic Acid Atoms
Solvent Atoms127
Heterogen Atoms55

Software

Software
Software NamePurpose
AMoREphasing
X-PLORrefinement
DENZOdata reduction
SCALEPACKdata scaling