6A41

Dehalogenation enzyme


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.2M Lithium Sulfate monohydrate, 0.1M Tris pH 8.5, 25% W/V Polyethylene Glycol 3350
Crystal Properties
Matthews coefficientSolvent content
2.6152.87

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 67.895α = 90
b = 113.57β = 90
c = 141.926γ = 90
Symmetry
Space GroupF 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2017-04-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSRRC BEAMLINE BL13B10.9795NSRRCBL13B1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.9770.9698.850.66.318318
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.972.024

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 DIFFRACTIONSADTHROUGHOUT1.9770.961831894298.650.147550.145670.18317RANDOM16.122
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]
2.38-1.36-1.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.167
r_dihedral_angle_4_deg17.411
r_dihedral_angle_3_deg13.693
r_dihedral_angle_1_deg6.312
r_long_range_B_refined5.617
r_long_range_B_other5.496
r_scangle_other3.77
r_scbond_it2.408
r_scbond_other2.407
r_angle_refined_deg2.208
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.167
r_dihedral_angle_4_deg17.411
r_dihedral_angle_3_deg13.693
r_dihedral_angle_1_deg6.312
r_long_range_B_refined5.617
r_long_range_B_other5.496
r_scangle_other3.77
r_scbond_it2.408
r_scbond_other2.407
r_angle_refined_deg2.208
r_mcangle_it1.701
r_mcangle_other1.701
r_angle_other_deg1.18
r_mcbond_it1.132
r_mcbond_other1.127
r_chiral_restr0.151
r_bond_refined_d0.025
r_gen_planes_refined0.013
r_bond_other_d0.002
r_gen_planes_other0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1822
Nucleic Acid Atoms
Solvent Atoms183
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MoRDaphasing