2V9Z

Structure of the Rhodococcus haloalkane dehalogenase mutant with enhanced enantioselectivity


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2811 UL OF PROTEIN (5 MG/ML IN 25 MM TRIS-HCL PH 7.5, 150 MM AMMONIUM SULPHATE, 1 MM EDTA) WAS MIXED 1:1 WITH THE RESERVOIR (1 ML) CONSISTED OF 20 % PEG 6000, 0.1 M SODIUM ACETATE, 0.2 M AMMONIUM SULPHATE, 0.1 M TRIS-HCL PH 8.5-9.0. SITTING-DROP 281K.
Crystal Properties
Matthews coefficientSolvent content
2.3147

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.739α = 90
b = 68.9β = 90
c = 84.695γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMIRRORS2007-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
1353.4597.90.148.23.463893.7
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)
133.0892.50.432.33.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1BN6353.45564871297.10.2030.1950.267RANDOM15.46
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.308
r_dihedral_angle_3_deg25.372
r_dihedral_angle_4_deg23.471
r_dihedral_angle_1_deg22.208
r_scangle_it4.396
r_scbond_it2.786
r_mcangle_it1.833
r_angle_refined_deg1.601
r_mcbond_it1.039
r_nbtor_refined0.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.308
r_dihedral_angle_3_deg25.372
r_dihedral_angle_4_deg23.471
r_dihedral_angle_1_deg22.208
r_scangle_it4.396
r_scbond_it2.786
r_mcangle_it1.833
r_angle_refined_deg1.601
r_mcbond_it1.039
r_nbtor_refined0.34
r_nbd_refined0.304
r_chiral_restr0.281
r_symmetry_hbond_refined0.239
r_xyhbond_nbd_refined0.224
r_symmetry_vdw_refined0.169
r_bond_refined_d0.01
r_gen_planes_refined0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2415
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
MOLREPphasing