4F19

Subatomic resolution structure of a high affinity periplasmic phosphate-binding protein (PfluDING) bound with arsenate at pH 4.5


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3G62PDB ENTRY 3G62

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.529320-26% PEG 8000, 200mM Li2SO4, 1mM CaCl2, 100mM arsenate pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1643.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.97α = 90
b = 124.44β = 116.4
c = 41.01γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayPIXELPSI PILATUS 6M2011-11-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.826ESRFID29

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
10.9536.7397.50.03715.62.7720801720281722
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)
10.951.0597.40.2494.45

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 3G620.9536.731926751014197.710.095910.095110.11111RANDOM9.5
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]
0.050.130.12-0.05
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free47.036
r_dihedral_angle_2_deg39.1
r_dihedral_angle_4_deg19.543
r_sphericity_bonded13.859
r_dihedral_angle_3_deg11.411
r_rigid_bond_restr7.571
r_dihedral_angle_1_deg6.853
r_angle_refined_deg2.178
r_angle_other_deg1.128
r_chiral_restr0.147
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free47.036
r_dihedral_angle_2_deg39.1
r_dihedral_angle_4_deg19.543
r_sphericity_bonded13.859
r_dihedral_angle_3_deg11.411
r_rigid_bond_restr7.571
r_dihedral_angle_1_deg6.853
r_angle_refined_deg2.178
r_angle_other_deg1.128
r_chiral_restr0.147
r_bond_refined_d0.026
r_gen_planes_refined0.012
r_bond_other_d0.003
r_gen_planes_other0.003
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2698
Nucleic Acid Atoms
Solvent Atoms1004
Heterogen Atoms5

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
XDSdata scaling