4R98

Chimera of the N-terminal domain of E. coli FeoB


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.522 % PEG 3350, 0.1 M Bis Tris Propane pH 6.5 and 0.2 M Sodium formate, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.2946.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.452α = 90
b = 48.452β = 90
c = 233.393γ = 90
Symmetry
Space GroupP 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATEMAR scanner 345 mm plate2010-09-06MSINGLE WAVELENGTH
21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.54APS23-ID-B
2Australian SynchrotronMX2

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
12.25097.10.0446.82634526345-3-3
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)
12.22.2873.60.224

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.2244.7512624724927132099.030.250890.249280.28101RANDOM38.766
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]
6.276.27-12.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.807
r_dihedral_angle_4_deg15.657
r_dihedral_angle_3_deg13.143
r_dihedral_angle_1_deg4.637
r_long_range_B_refined1.264
r_long_range_B_other1.264
r_angle_refined_deg0.884
r_angle_other_deg0.666
r_mcangle_it0.561
r_mcangle_other0.561
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.807
r_dihedral_angle_4_deg15.657
r_dihedral_angle_3_deg13.143
r_dihedral_angle_1_deg4.637
r_long_range_B_refined1.264
r_long_range_B_other1.264
r_angle_refined_deg0.884
r_angle_other_deg0.666
r_mcangle_it0.561
r_mcangle_other0.561
r_mcbond_it0.295
r_mcbond_other0.295
r_scangle_other0.241
r_scbond_it0.099
r_scbond_other0.099
r_chiral_restr0.045
r_bond_refined_d0.005
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms3960
Nucleic Acid Atoms
Solvent Atoms27
Heterogen Atoms28

Software

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