3R3V

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/Fluoroacetate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529815-24% PEG3350, 0.1-0.2M CaCl2 and 0.1M Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0138.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.89α = 90
b = 79.32β = 103.43
c = 84.96γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATEMAR scanner 345 mm plate2009-09-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
11.52095.70.08710.3482700-320.794
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)
11.51.5491.40.4373.13

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.519.0882700412795.750.18590.18390.2234RANDOM15.3978
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]
-0.050.160.69-0.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.987
r_dihedral_angle_4_deg17.973
r_dihedral_angle_3_deg14.059
r_dihedral_angle_1_deg6.503
r_scangle_it4.296
r_scbond_it2.88
r_angle_refined_deg2.082
r_mcangle_it1.956
r_mcbond_it1.293
r_angle_other_deg1.103
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.987
r_dihedral_angle_4_deg17.973
r_dihedral_angle_3_deg14.059
r_dihedral_angle_1_deg6.503
r_scangle_it4.296
r_scbond_it2.88
r_angle_refined_deg2.082
r_mcangle_it1.956
r_mcbond_it1.293
r_angle_other_deg1.103
r_mcbond_other0.46
r_chiral_restr0.138
r_bond_refined_d0.025
r_gen_planes_refined0.013
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4649
Nucleic Acid Atoms
Solvent Atoms403
Heterogen Atoms10

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing