3R40

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/apo


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
2.0239.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.93α = 90
b = 79.27β = 103.22
c = 85.08γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray2010-04-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C0.978700APS14-BM-C

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
11.0582.8296.80.04815.92243420-312.665
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)
11.051.0891.40.2663.67

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 REPLACEMENTTHROUGHOUT1.0541.412434191223796.790.14530.14410.168RANDOM14.5701
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]
0.170.10.31-0.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.85
r_dihedral_angle_4_deg20.66
r_dihedral_angle_3_deg13.536
r_scangle_it6.711
r_dihedral_angle_1_deg6.495
r_scbond_it4.84
r_mcangle_it3.644
r_mcbond_it2.635
r_rigid_bond_restr2.222
r_angle_refined_deg2.186
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.85
r_dihedral_angle_4_deg20.66
r_dihedral_angle_3_deg13.536
r_scangle_it6.711
r_dihedral_angle_1_deg6.495
r_scbond_it4.84
r_mcangle_it3.644
r_mcbond_it2.635
r_rigid_bond_restr2.222
r_angle_refined_deg2.186
r_angle_other_deg1.18
r_mcbond_other1.008
r_chiral_restr0.156
r_bond_refined_d0.026
r_gen_planes_refined0.015
r_gen_planes_other0.004
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4599
Nucleic Acid Atoms
Solvent Atoms397
Heterogen Atoms6

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing