3CHT

Crystal Structure of Di-iron AurF with partially bound Ligand


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529318-22% PEG 8000, 50 mM Tris-HCl, soaked in 5 mM pNBA, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.0740.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.143α = 90
b = 77.188β = 90
c = 140.405γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2006-08-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.00APS22-ID

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
125096.60.07517.54.54215639867
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)
122.07950.4233.24.14065

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 REPLACEMENTTHROUGHOUT22539867212996.60.206130.203490.25608RANDOM41.711
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]
-0.862.42-1.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.025
r_dihedral_angle_4_deg18.643
r_dihedral_angle_3_deg16.085
r_dihedral_angle_1_deg5.113
r_scangle_it2.786
r_scbond_it1.73
r_angle_refined_deg1.193
r_mcangle_it1.104
r_mcbond_it0.694
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.025
r_dihedral_angle_4_deg18.643
r_dihedral_angle_3_deg16.085
r_dihedral_angle_1_deg5.113
r_scangle_it2.786
r_scbond_it1.73
r_angle_refined_deg1.193
r_mcangle_it1.104
r_mcbond_it0.694
r_nbtor_refined0.299
r_symmetry_vdw_refined0.209
r_nbd_refined0.206
r_xyhbond_nbd_refined0.168
r_symmetry_hbond_refined0.11
r_chiral_restr0.081
r_metal_ion_refined0.074
r_bond_refined_d0.012
r_gen_planes_refined0.004
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_other
r_symmetry_vdw_other
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 Atoms4792
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing