3RF4

Ancylostoma ceylanicum mif in complex with furosemide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2OS5PDB ENTRY 2OS5

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
180.1 M IMIDAZOLE, 0.16-0.24 M ZINC ACETATE, 15-25% PEG3000, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
Crystal Properties
Matthews coefficientSolvent content
3.2762.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.69α = 90
b = 86.69β = 90
c = 115.481γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rVERTICAL FOCUSING MIRROR2009-02-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
11.837.540.0885.28.846509444471120.6
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)
11.81.90.2662.79.1

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 2OS51.837.5442127224894.20.1710.1690.205RANDOM22.47
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]
0.980.490.98-1.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.001
r_dihedral_angle_4_deg14.135
r_dihedral_angle_3_deg10.707
r_dihedral_angle_1_deg6.166
r_scangle_it5.793
r_scbond_it3.997
r_angle_refined_deg2.34
r_mcangle_it2.269
r_mcbond_it1.542
r_chiral_restr0.224
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.001
r_dihedral_angle_4_deg14.135
r_dihedral_angle_3_deg10.707
r_dihedral_angle_1_deg6.166
r_scangle_it5.793
r_scbond_it3.997
r_angle_refined_deg2.34
r_mcangle_it2.269
r_mcbond_it1.542
r_chiral_restr0.224
r_bond_refined_d0.05
r_gen_planes_refined0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2675
Nucleic Acid Atoms
Solvent Atoms273
Heterogen Atoms122

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling