3AXF

Perrhenate binding to A11C/R153C ModA mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP529826% PEG8000, 0.1 M sodium acetate, 2.5 mM sodium perrhenate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1943.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.751α = 90
b = 77.458β = 90
c = 163.033γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77.2IMAGE PLATEMAR scanner 300 mm plate2010-04-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-BAPS23-ID-B

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
125056.439.613.443585
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.2456.48.9

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 REPLACEMENTTHROUGHOUT25043585232299.950.20660.203950.25788RANDOM44.779
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]
0.460.3-0.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.642
r_dihedral_angle_3_deg19.039
r_dihedral_angle_4_deg18.733
r_sphericity_free9.999
r_dihedral_angle_1_deg6.846
r_scangle_it3.974
r_sphericity_bonded2.859
r_scbond_it2.696
r_rigid_bond_restr2.062
r_angle_refined_deg1.916
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.642
r_dihedral_angle_3_deg19.039
r_dihedral_angle_4_deg18.733
r_sphericity_free9.999
r_dihedral_angle_1_deg6.846
r_scangle_it3.974
r_sphericity_bonded2.859
r_scbond_it2.696
r_rigid_bond_restr2.062
r_angle_refined_deg1.916
r_mcangle_it1.612
r_mcbond_it1.002
r_chiral_restr0.163
r_bond_refined_d0.024
r_gen_planes_refined0.009
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5217
Nucleic Acid Atoms
Solvent Atoms146
Heterogen Atoms15

Software

Software
Software NamePurpose
HKL-2000data collection
PHASESphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling