3KKI

PLP-Dependent Acyl-CoA transferase CqsA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.51.25 M AMMONIUM SULFATE, 100 MM BIS -TRIS PROPANE, 10 MM DITHIOTHREITOL, 50 UM AMINO-CAI-1, 0.1% (V/V) DIMETHYL SULFOXIDE, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 296K
Crystal Properties
Matthews coefficientSolvent content
2.4249.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.621α = 90
b = 177.443β = 90
c = 70.677γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2007-10-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.85099.70.05725.0369.482364-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8699.20.4175.1378.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1BS01.832.8178228412699.60.2090.2070.234RANDOM29.53
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]
-0.050.030.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.437
r_dihedral_angle_3_deg12.121
r_dihedral_angle_4_deg11.435
r_dihedral_angle_1_deg5.012
r_mcangle_it1.487
r_scangle_it1.451
r_scbond_it1.008
r_mcbond_it0.984
r_nbtor_refined0.3
r_symmetry_hbond_refined0.255
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.437
r_dihedral_angle_3_deg12.121
r_dihedral_angle_4_deg11.435
r_dihedral_angle_1_deg5.012
r_mcangle_it1.487
r_scangle_it1.451
r_scbond_it1.008
r_mcbond_it0.984
r_nbtor_refined0.3
r_symmetry_hbond_refined0.255
r_nbd_refined0.176
r_symmetry_vdw_refined0.143
r_xyhbond_nbd_refined0.098
r_chiral_restr0.07
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d
r_angle_refined_deg
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 Atoms6078
Nucleic Acid Atoms
Solvent Atoms483
Heterogen Atoms60

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling