3K9G

CRYSTAL STRUCTURE OF A PLASMID PARTITION PROTEIN FROM BORRELIA BURGDORFERI AT 2.25A RESOLUTION, iodide soak


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5290INDEX SCREEN A10: 3M NACL, 100MM BISTRIS PH 6.5 EXCHANGED IN 2M NACL, 1M KI, BOBUA.01478.A AT 33MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.5251.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.81α = 90
b = 55.81β = 90
c = 200.9γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 9442009-10-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
12.2530.299.70.08134.53251603015985-341.45
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)
12.252.311000.5825131158

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.2530.215915159857951000.2250.2250.2230.266RANDOM23.82
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]
0.70.7-1.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.316
r_dihedral_angle_3_deg14.756
r_dihedral_angle_4_deg12.343
r_dihedral_angle_1_deg6.242
r_scangle_it3.53
r_scbond_it2.225
r_mcangle_it1.71
r_angle_refined_deg1.36
r_mcbond_it0.944
r_angle_other_deg0.918
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.316
r_dihedral_angle_3_deg14.756
r_dihedral_angle_4_deg12.343
r_dihedral_angle_1_deg6.242
r_scangle_it3.53
r_scbond_it2.225
r_mcangle_it1.71
r_angle_refined_deg1.36
r_mcbond_it0.944
r_angle_other_deg0.918
r_mcbond_other0.168
r_chiral_restr0.08
r_bond_refined_d0.015
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1749
Nucleic Acid Atoms
Solvent Atoms91
Heterogen Atoms13

Software

Software
Software NamePurpose
StructureStudiodata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling