3SR5

S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.2298PEG 8000, Mg acetate, MPD, ADA buffer, pH 6.2, vapor diffusion, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.5251.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.173α = 90
b = 79.173β = 90
c = 107.235γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

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
11.6868.56697.40.0480.04833.811.62262822628
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)
11.681.7785.30.2980.2982.5102807

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.6817.1422597115597.850.19610.19450.2275RANDOM21.955
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]
-0.1-0.05-0.10.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.926
r_dihedral_angle_3_deg11.316
r_dihedral_angle_4_deg9.812
r_dihedral_angle_1_deg6.189
r_scangle_it2.707
r_scbond_it1.844
r_angle_refined_deg1.432
r_mcangle_it1.05
r_mcbond_it0.694
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.926
r_dihedral_angle_3_deg11.316
r_dihedral_angle_4_deg9.812
r_dihedral_angle_1_deg6.189
r_scangle_it2.707
r_scbond_it1.844
r_angle_refined_deg1.432
r_mcangle_it1.05
r_mcbond_it0.694
r_nbtor_refined0.31
r_symmetry_vdw_refined0.295
r_nbd_refined0.191
r_symmetry_hbond_refined0.111
r_xyhbond_nbd_refined0.101
r_chiral_restr0.094
r_bond_refined_d0.011
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1272
Nucleic Acid Atoms
Solvent Atoms118
Heterogen Atoms71

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction