3IVR

CRYSTAL STRUCTURE OF PUTATIVE long-chain-fatty-acid CoA ligase FROM Rhodopseudomonas palustris CGA009


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52940.1M BIS-TRIS, PH 6.5, 25% PEG3350, 200MM MAGNESIUM CHLORIDE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
2.6753.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 127.624α = 90
b = 97.213β = 102.04
c = 95.077γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-08-19MSINGLE 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
1250950.0785.72.176210-541.36
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)
122.0769.50.950.51.8

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 DIFFRACTIONSADTHROUGHOUT22070835218095.950.173970.17260.21737RANDOM52.435
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]
-1.56-1.431.93-0.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.245
r_dihedral_angle_4_deg18.275
r_dihedral_angle_3_deg16.49
r_scangle_it10.697
r_scbond_it8.095
r_mcangle_it6.757
r_dihedral_angle_1_deg5.75
r_mcbond_it5.235
r_angle_refined_deg1.264
r_nbtor_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.245
r_dihedral_angle_4_deg18.275
r_dihedral_angle_3_deg16.49
r_scangle_it10.697
r_scbond_it8.095
r_mcangle_it6.757
r_dihedral_angle_1_deg5.75
r_mcbond_it5.235
r_angle_refined_deg1.264
r_nbtor_refined0.3
r_symmetry_hbond_refined0.192
r_xyhbond_nbd_refined0.172
r_nbd_refined0.16
r_symmetry_vdw_refined0.113
r_chiral_restr0.085
r_bond_refined_d0.01
r_gen_planes_refined0.005
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 Atoms5927
Nucleic Acid Atoms
Solvent Atoms426
Heterogen Atoms37

Software

Software
Software NamePurpose
SHELXmodel building
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing