5FD6

zinc-bound manganese uptake regulator


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2770.1 M Trizma, pH 8.0, 1.5 M ammonium sulfate. The protein sample contained a 10:1 molar excess of Zn(II)
Crystal Properties
Matthews coefficientSolvent content
2.1943.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.95α = 90
b = 94.95β = 90
c = 63.02γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2003-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.60.933SRSPX9.6

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
12.594.999.70.0929.12.119841
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)
12.52.699.40.264.2

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 REPLACEMENTTHROUGHOUT2.4842.461906499399.670.188910.187240.2245RANDOM68.556
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]
7.197.19-14.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.256
r_dihedral_angle_3_deg15.99
r_dihedral_angle_4_deg14.028
r_long_range_B_refined9.715
r_long_range_B_other9.715
r_dihedral_angle_1_deg7.05
r_scangle_other6.31
r_mcangle_it6.119
r_mcangle_other6.119
r_mcbond_it3.994
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.256
r_dihedral_angle_3_deg15.99
r_dihedral_angle_4_deg14.028
r_long_range_B_refined9.715
r_long_range_B_other9.715
r_dihedral_angle_1_deg7.05
r_scangle_other6.31
r_mcangle_it6.119
r_mcangle_other6.119
r_mcbond_it3.994
r_mcbond_other3.989
r_scbond_it3.983
r_scbond_other3.983
r_angle_refined_deg1.429
r_angle_other_deg0.932
r_chiral_restr0.073
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.004
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4400
Nucleic Acid Atoms
Solvent Atoms11
Heterogen Atoms39

Software

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