2E7Z

Acetylene Hydratase from Pelobacter acetylenicus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.529321% PEG 8000, 0.3M MgAcetate, 0.1M NaCacodylate, 0.04M NaAzide, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3547.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 120.776α = 90
b = 71.971β = 124.26
c = 106.76γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2006-08-02MSINGLE WAVELENGTH
21x-ray100CCDMAR CCD 165 mmmirrors2006-08-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW61.738MPG/DESY, HAMBURGBW6
2SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X111.05EMBL/DESY, HAMBURGX11

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
1,21.265095.50.03619.61.852034571943012218.9
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)
1.261.3592.50.3331.911.6535051

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 DIFFRACTIONSADTHROUGHOUT1.2630.63184521977195.530.161320.159530.19512RANDOM14.183
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]
-0.66-0.181.2-0.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.061
r_dihedral_angle_4_deg20.072
r_dihedral_angle_3_deg12.631
r_dihedral_angle_1_deg6.011
r_scangle_it3.796
r_scbond_it2.662
r_mcangle_it1.663
r_angle_refined_deg1.412
r_mcbond_it1.091
r_symmetry_metal_ion_refined0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.061
r_dihedral_angle_4_deg20.072
r_dihedral_angle_3_deg12.631
r_dihedral_angle_1_deg6.011
r_scangle_it3.796
r_scbond_it2.662
r_mcangle_it1.663
r_angle_refined_deg1.412
r_mcbond_it1.091
r_symmetry_metal_ion_refined0.39
r_nbtor_refined0.312
r_metal_ion_refined0.307
r_symmetry_vdw_refined0.252
r_nbd_refined0.228
r_xyhbond_nbd_refined0.184
r_symmetry_hbond_refined0.179
r_chiral_restr0.089
r_bond_refined_d0.01
r_gen_planes_refined0.007
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
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 Atoms7633
Nucleic Acid Atoms
Solvent Atoms928
Heterogen Atoms155

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing