2W9G

Wild-type Staphylococcus aureus DHFR in complex with NADPH and trimethoprim


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.4BUFFER: 30 MM CITRIC ACID / 40 MM BIS-TRIS PROPANE PH6.4, 13.3% PEG3350, 16.7% PEG6000
Crystal Properties
Matthews coefficientSolvent content
2.3847.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.287α = 90
b = 79.287β = 90
c = 106.254γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray273CCDMARRESEARCHSI2007-06-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-BMAPS17-BM

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
11.955099.90.06335.754341
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)
11.952.0299.90.365.25.7

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 REPLACEMENTTHROUGHOUT1.9568.681404874598.50.2140.2110.287RANDOM25.19
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]
-0.45-0.22-0.450.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.77
r_dihedral_angle_4_deg19.422
r_dihedral_angle_3_deg17.519
r_dihedral_angle_1_deg14.141
r_scangle_it6.619
r_scbond_it4.823
r_mcangle_it3.323
r_mcbond_it2.472
r_angle_refined_deg1.984
r_symmetry_vdw_refined0.365
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.77
r_dihedral_angle_4_deg19.422
r_dihedral_angle_3_deg17.519
r_dihedral_angle_1_deg14.141
r_scangle_it6.619
r_scbond_it4.823
r_mcangle_it3.323
r_mcbond_it2.472
r_angle_refined_deg1.984
r_symmetry_vdw_refined0.365
r_nbtor_refined0.327
r_nbd_refined0.225
r_xyhbond_nbd_refined0.205
r_symmetry_hbond_refined0.197
r_chiral_restr0.147
r_bond_refined_d0.02
r_gen_planes_refined0.009
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1273
Nucleic Acid Atoms
Solvent Atoms86
Heterogen Atoms69

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing