3BHR

E. coli TS complexed with 5-NO2dUMP and tetrahydrofolate at 1.9 A resolution (space group 152)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52932.5 M ammonium sulfate, 20 mM KH2PO4, 4MM DTT, 4MM 5-NO2dUMP, 4MM MTF, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.8256.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.95α = 90
b = 71.95β = 90
c = 115.47γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293DIFFRACTOMETERENRAF-NONIUS FAST1996-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5711.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.962.02990.6611.142541225412

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.91023761127889.630.16840.166630.20132RANDOM21.933
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]
0.560.280.56-0.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.684
r_dihedral_angle_4_deg23.346
r_dihedral_angle_3_deg14.555
r_dihedral_angle_1_deg6.301
r_scangle_it4.463
r_scbond_it2.787
r_angle_refined_deg1.812
r_mcangle_it1.776
r_angle_other_deg1.582
r_mcbond_it0.935
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.684
r_dihedral_angle_4_deg23.346
r_dihedral_angle_3_deg14.555
r_dihedral_angle_1_deg6.301
r_scangle_it4.463
r_scbond_it2.787
r_angle_refined_deg1.812
r_mcangle_it1.776
r_angle_other_deg1.582
r_mcbond_it0.935
r_symmetry_vdw_other0.294
r_mcbond_other0.249
r_chiral_restr0.248
r_symmetry_hbond_refined0.153
r_xyhbond_nbd_refined0.144
r_symmetry_vdw_refined0.141
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
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 Atoms2153
Nucleic Acid Atoms
Solvent Atoms100
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
MADNESSdata collection
PROCORdata reduction
PROCORdata scaling