3CWQ

Crystal structure of chromosome partitioning protein (ParA) in complex with ADP from Synechocystis sp. Northeast Structural Genomics Consortium Target SgR89


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH UNDER OIL7.5277Protein solution: 10 mM Tris-HCl pH 7.5, 100 Sodium chloride, 5 mM DTT. Resevoir solution: 25% Ethylene glycol, MICROBATCH UNDER OIL, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.7354.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.609α = 90
b = 70.142β = 90
c = 112.209γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Mirrors2008-04-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.97898NSLSX4A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.4729.6297.80.0640.05632.747.1335113351128.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.472.5490.70.220.1556.966.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT2.4729.62157818421000.223680.220690.28173RANDOM44.621
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]
-4.83-7.0811.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.472
r_dihedral_angle_3_deg23.585
r_dihedral_angle_4_deg16.947
r_dihedral_angle_1_deg7.969
r_scangle_it4.931
r_scbond_it3.351
r_angle_refined_deg2.669
r_mcangle_it2.089
r_mcbond_it1.36
r_nbtor_refined0.333
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.472
r_dihedral_angle_3_deg23.585
r_dihedral_angle_4_deg16.947
r_dihedral_angle_1_deg7.969
r_scangle_it4.931
r_scbond_it3.351
r_angle_refined_deg2.669
r_mcangle_it2.089
r_mcbond_it1.36
r_nbtor_refined0.333
r_symmetry_vdw_refined0.308
r_nbd_refined0.274
r_symmetry_hbond_refined0.232
r_xyhbond_nbd_refined0.212
r_chiral_restr0.167
r_bond_refined_d0.031
r_gen_planes_refined0.009
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_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3074
Nucleic Acid Atoms
Solvent Atoms39
Heterogen Atoms54

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
SnBphasing
SOLVEphasing
RESOLVEphasing