3FRD

S. aureus DHFR complexed with NADPH and folate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.525% PEG 3350, 200mM NaCl, 100mM bis-Tris, pH5.5
Crystal Properties
Matthews coefficientSolvent content
2.6753.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.811α = 90
b = 78.811β = 90
c = 108.224γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 180 mm plateMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.12099.5121271212711
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.2398.2

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 REPLACEMENTTHROUGHOUT2.1201152358099.790.229230.227070.27528RANDOM30.603
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]
0.270.140.27-0.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.063
r_dihedral_angle_3_deg16.314
r_dihedral_angle_4_deg11.717
r_dihedral_angle_1_deg9.053
r_mcangle_it1.361
r_mcbond_it1.166
r_angle_refined_deg1.14
r_scangle_it0.989
r_scbond_it0.651
r_angle_other_deg0.645
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.063
r_dihedral_angle_3_deg16.314
r_dihedral_angle_4_deg11.717
r_dihedral_angle_1_deg9.053
r_mcangle_it1.361
r_mcbond_it1.166
r_angle_refined_deg1.14
r_scangle_it0.989
r_scbond_it0.651
r_angle_other_deg0.645
r_symmetry_vdw_refined0.387
r_symmetry_hbond_refined0.373
r_symmetry_vdw_other0.332
r_nbd_other0.236
r_xyhbond_nbd_refined0.234
r_nbd_refined0.222
r_nbtor_refined0.196
r_mcbond_other0.161
r_nbtor_other0.093
r_xyhbond_nbd_other0.085
r_chiral_restr0.057
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d
r_gen_planes_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 Atoms1272
Nucleic Acid Atoms
Solvent Atoms124
Heterogen Atoms80

Software

Software
Software NamePurpose
DENZOdata reduction
AMoREphasing
REFMACrefinement
SCALEPACKdata scaling