3DZL

Crystal structure of PhzA/B from Burkholderia cepacia R18194 in complex with (R)-3-oxocyclohexanecarboxylic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.528416-20% (w/v) PEG 3350, 0.2 M NH4OAc, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 284K
Crystal Properties
Matthews coefficientSolvent content
2.2645.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.74α = 90
b = 64.74β = 90
c = 161.03γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2008-07-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0SLSX10SA

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
11.752099.90.05124.18.540329402904.934
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)
11.751.851000.3274.97.36075

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 DIFFRACTIONSADTHROUGHOUT1.7519.3938241201799.940.159530.157790.1931RANDOM30.08
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_deg35.08
r_dihedral_angle_4_deg18.796
r_dihedral_angle_3_deg15.194
r_dihedral_angle_1_deg6.294
r_scangle_it5.515
r_scbond_it3.726
r_mcangle_it2.333
r_angle_refined_deg2.136
r_mcbond_it1.761
r_angle_other_deg1.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.08
r_dihedral_angle_4_deg18.796
r_dihedral_angle_3_deg15.194
r_dihedral_angle_1_deg6.294
r_scangle_it5.515
r_scbond_it3.726
r_mcangle_it2.333
r_angle_refined_deg2.136
r_mcbond_it1.761
r_angle_other_deg1.03
r_mcbond_other0.549
r_symmetry_hbond_refined0.447
r_symmetry_vdw_other0.38
r_xyhbond_nbd_refined0.248
r_nbd_other0.224
r_nbd_refined0.222
r_nbtor_refined0.192
r_symmetry_vdw_refined0.188
r_chiral_restr0.143
r_nbtor_other0.096
r_bond_refined_d0.028
r_gen_planes_refined0.013
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2606
Nucleic Acid Atoms
Solvent Atoms337
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHELXDphasing