4BRZ

Haloalkane dehalogenase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.3 M MGCL2, 0.1 M TRIS-HCL AND 30% PEG-4000, pH 7
Crystal Properties
Matthews coefficientSolvent content
2.0640

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.97α = 90
b = 75.52β = 92.94
c = 64.87γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287PIXELDECTRIS PILATUS 6M2013-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I24DiamondI24

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
11.6744.499.60.0414.23.461186
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)
11.671.7199.60.52

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 1CV21.6744.458063310099.540.2070.204860.246RANDOM26.608
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]
0.72-0.580.44-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.459
r_dihedral_angle_4_deg16.755
r_dihedral_angle_3_deg14.153
r_dihedral_angle_1_deg5.34
r_mcangle_it3.883
r_scbond_it3.872
r_mcbond_it3.082
r_angle_refined_deg1.235
r_chiral_restr0.085
r_bond_refined_d0.007
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.459
r_dihedral_angle_4_deg16.755
r_dihedral_angle_3_deg14.153
r_dihedral_angle_1_deg5.34
r_mcangle_it3.883
r_scbond_it3.872
r_mcbond_it3.082
r_angle_refined_deg1.235
r_chiral_restr0.085
r_bond_refined_d0.007
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms4590
Nucleic Acid Atoms
Solvent Atoms466
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement