3K9H

Crystal structure of a plasmid partition protein from borrelia burgdorferi at 2.25A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.5290INDEX SCREEN G5: 25% PEG 3350, TRIS PH 8.5, 200MM LI2SO4, BOBUA.01478.A AT 33MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.652.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57α = 90
b = 57β = 90
c = 343.61γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 9442009-09-29MSINGLE 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
12.2530.296.40.07218.086.32989928812-335.22
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)
2.252.31840.3263.72.72187

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3K9G, iodide soak2.2530.22881428812146296.80.1970.1970.1940.245RANDOM18.91
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]
0.460.230.46-0.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.509
r_dihedral_angle_4_deg21.432
r_dihedral_angle_3_deg15.553
r_dihedral_angle_1_deg6.279
r_scangle_it3.418
r_scbond_it2.213
r_angle_refined_deg1.497
r_mcangle_it1.492
r_angle_other_deg0.917
r_mcbond_it0.797
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.509
r_dihedral_angle_4_deg21.432
r_dihedral_angle_3_deg15.553
r_dihedral_angle_1_deg6.279
r_scangle_it3.418
r_scbond_it2.213
r_angle_refined_deg1.497
r_mcangle_it1.492
r_angle_other_deg0.917
r_mcbond_it0.797
r_mcbond_other0.162
r_chiral_restr0.087
r_bond_refined_d0.017
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 Atoms3658
Nucleic Acid Atoms
Solvent Atoms217
Heterogen Atoms10

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling