3H2F

Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1TX0PDB entry 1TX0

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9291LITHIUM SULFATE, propane, Bis-Tris, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.8657.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.317α = 90
b = 99.317β = 90
c = 264.43γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2008-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0000APS22-ID

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
12.248.8197.70.09929.41239203
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)
12.22.2891.70.353.67.73581

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1TX02.248.8139150197297.780.207330.205270.24661RANDOM54.047
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]
0.90.450.9-1.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.375
r_dihedral_angle_4_deg18.646
r_dihedral_angle_3_deg15.866
r_dihedral_angle_1_deg6.057
r_scangle_it4.667
r_scbond_it3.013
r_angle_refined_deg1.741
r_mcangle_it1.728
r_mcbond_it1.265
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.375
r_dihedral_angle_4_deg18.646
r_dihedral_angle_3_deg15.866
r_dihedral_angle_1_deg6.057
r_scangle_it4.667
r_scbond_it3.013
r_angle_refined_deg1.741
r_mcangle_it1.728
r_mcbond_it1.265
r_nbtor_refined0.302
r_symmetry_vdw_refined0.278
r_nbd_refined0.209
r_xyhbond_nbd_refined0.117
r_chiral_restr0.115
r_symmetry_hbond_refined0.106
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms4094
Nucleic Acid Atoms
Solvent Atoms201
Heterogen Atoms56

Software

Software
Software NamePurpose
SERGUIdata collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling