2FTN

E. coli thymidylate synthase Y94F mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52982.5 M ammonium sulfate, 20 mM KH2PO4, 4 mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.0860.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 131.171α = 90
b = 131.171β = 90
c = 131.171γ = 90
Symmetry
Space GroupI 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-12-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.9APS14-BM-C

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
11.611.2990.0760.07618.9104847948479
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.661000.373.1104865

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONStarted with coordinates from isomorphous structure IAJMTHROUGHOUT1.611.24602146021245898.160.183120.182040.20359RANDOM18.713
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
r_dihedral_angle_2_deg34.555
r_dihedral_angle_4_deg18.58
r_dihedral_angle_3_deg13.823
r_dihedral_angle_1_deg6.401
r_scangle_it4.821
r_scbond_it3.566
r_mcangle_it2.518
r_mcbond_it2.169
r_angle_refined_deg1.518
r_angle_other_deg0.959
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.555
r_dihedral_angle_4_deg18.58
r_dihedral_angle_3_deg13.823
r_dihedral_angle_1_deg6.401
r_scangle_it4.821
r_scbond_it3.566
r_mcangle_it2.518
r_mcbond_it2.169
r_angle_refined_deg1.518
r_angle_other_deg0.959
r_mcbond_other0.369
r_symmetry_vdw_other0.24
r_nbd_refined0.236
r_nbd_other0.198
r_nbtor_refined0.183
r_symmetry_hbond_refined0.179
r_symmetry_vdw_refined0.158
r_xyhbond_nbd_refined0.133
r_chiral_restr0.096
r_nbtor_other0.084
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2152
Nucleic Acid Atoms
Solvent Atoms175
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
d*TREKdata scaling