1R94

Crystal Structure of IscA (MERCURY DERIVATIVE)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18298dibasic ammonium phosphate, imidazole, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.7555.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.337α = 90
b = 55.337β = 90
c = 159.835γ = 120
Symmetry
Space GroupP 62

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
12.350099.40.063385.612243-344.2
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)
2.32.499.10.4575.55.3

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 DIFFRACTIONSIRTHROUGHOUT2.327.221111058095.20.2310.2290.263RANDOM43.78
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]
-0.11-0.06-0.110.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.515
r_scangle_it4.01
r_scbond_it2.306
r_mcangle_it1.756
r_angle_refined_deg1.514
r_mcbond_it0.919
r_symmetry_hbond_refined0.249
r_nbd_refined0.219
r_xyhbond_nbd_refined0.198
r_symmetry_vdw_refined0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.515
r_scangle_it4.01
r_scbond_it2.306
r_mcangle_it1.756
r_angle_refined_deg1.514
r_mcbond_it0.919
r_symmetry_hbond_refined0.249
r_nbd_refined0.219
r_xyhbond_nbd_refined0.198
r_symmetry_vdw_refined0.18
r_chiral_restr0.091
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1470
Nucleic Acid Atoms
Solvent Atoms85
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
CNSphasing