2WIC

Crystal Structures of the N-terminal Intracellular Domain of FeoB from Klebsiella Pneumoniae in GMPPNP binding state


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1100 MM TRIS-HCL PH 8.5, 25% PEG4000, 100 MM NA ACETATE
Crystal Properties
Matthews coefficientSolvent content
3.3963.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 106.897α = 90
b = 106.897β = 90
c = 106.897γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE BL13B10.97869 , 0.97888, 0.96365NSRRCBL13B1

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
12.0525.9399.80.0522.74.848292219.3
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)
12.052.121000.483.14.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUTNONE2.0525.93241181120483.20.2150.2150.218RANDOM45.9
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]
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d25.1
c_improper_angle_d3.15
c_scangle_it3.03
c_angle_deg2.3
c_mcangle_it2.27
c_scbond_it1.99
c_mcbond_it1.4
c_bond_d0.021
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d25.1
c_improper_angle_d3.15
c_scangle_it3.03
c_angle_deg2.3
c_mcangle_it2.27
c_scbond_it1.99
c_mcbond_it1.4
c_bond_d0.021
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1883
Nucleic Acid Atoms
Solvent Atoms60
Heterogen Atoms34

Software

Software
Software NamePurpose
CNSrefinement
SCALEPACKdata scaling