1VZ4

Fe-Succinate Complex of AtsK


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1725 MM AMMONIUM SULFATE 175 MM SODUIM SUCCINATE PH 5.6, 15 % PEG 4000 30 % GLYCEROL SOAKING IN 2 MM FE(NH4)2(SO4)2X6H2O
Crystal Properties
Matthews coefficientSolvent content
3.0560

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.845α = 90
b = 141β = 90
c = 160.149γ = 90
Symmetry
Space GroupI 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
12.55095.90.081243.827572
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)
12.52.676.40.1289.532.1

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 1OIH2.55025828146199.20.230.2270.287RANDOM50.06
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]
-6.09-4.2610.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.255
r_dihedral_angle_3_deg18.802
r_dihedral_angle_4_deg17.311
r_dihedral_angle_1_deg8.383
r_scangle_it6.087
r_scbond_it4.587
r_mcangle_it3.474
r_angle_refined_deg2.418
r_mcbond_it2.117
r_nbtor_refined0.317
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.255
r_dihedral_angle_3_deg18.802
r_dihedral_angle_4_deg17.311
r_dihedral_angle_1_deg8.383
r_scangle_it6.087
r_scbond_it4.587
r_mcangle_it3.474
r_angle_refined_deg2.418
r_mcbond_it2.117
r_nbtor_refined0.317
r_symmetry_vdw_refined0.263
r_nbd_refined0.242
r_symmetry_hbond_refined0.238
r_xyhbond_nbd_refined0.172
r_chiral_restr0.161
r_bond_refined_d0.029
r_metal_ion_refined0.013
r_gen_planes_refined0.011
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3871
Nucleic Acid Atoms
Solvent Atoms48
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling