3B4P

Crystal structure of phenazine biosynthesis protein PhzA/B from Burkholderia cepacia R18194, complex with 2-(cyclohexylamino)benzoic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.528516-20% (w/v) PEG 3350, 0.2 M NH4-acetate, 0.1 M Bis-TRIS pH 6.1-6.7, soak with 10 mM 2-(cyclohexylamino)benzoic acid in ML, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 285K
Crystal Properties
Matthews coefficientSolvent content
2.2445.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.55α = 90
b = 64.55β = 90
c = 160.39γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDSi(111)monochromator2007-06-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9789SLSX10SA

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
11.719.6599.90.04724.214.14350843465435
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)
1.71.81000.3134.210.66744

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 DIFFRACTIONSADTHROUGHOUT1.719.6541272219199.990.171690.16950.21406RANDOM28.096
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
r_dihedral_angle_2_deg34.999
r_dihedral_angle_4_deg17.916
r_dihedral_angle_3_deg14.616
r_dihedral_angle_1_deg6.237
r_scangle_it5.389
r_scbond_it3.786
r_mcangle_it2.17
r_angle_refined_deg2.08
r_mcbond_it1.942
r_angle_other_deg1.034
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.999
r_dihedral_angle_4_deg17.916
r_dihedral_angle_3_deg14.616
r_dihedral_angle_1_deg6.237
r_scangle_it5.389
r_scbond_it3.786
r_mcangle_it2.17
r_angle_refined_deg2.08
r_mcbond_it1.942
r_angle_other_deg1.034
r_mcbond_other0.49
r_symmetry_vdw_other0.329
r_chiral_restr0.259
r_nbd_refined0.247
r_xyhbond_nbd_refined0.237
r_nbd_other0.228
r_symmetry_vdw_refined0.223
r_nbtor_refined0.195
r_symmetry_hbond_refined0.182
r_nbtor_other0.093
r_bond_refined_d0.026
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2666
Nucleic Acid Atoms
Solvent Atoms249
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata scaling
XDSdata reduction
XSCALEdata scaling
SHELXDphasing