1BN7

HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5pH 5.50
Crystal Properties
Matthews coefficientSolvent content
2.4338.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.63α = 90
b = 79.89β = 90
c = 42.93γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-04-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X8CNSLSX8C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.55097.80.03211.23.452882312.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.481.5687.50.0937.93.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT1.550351658259398.40.1580.1580.178RANDOM11.7
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]
0.20.03-0.23
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.4
c_angle_deg1.8
c_improper_angle_d1.31
c_mcangle_it0.45
c_scangle_it0.31
c_mcbond_it0.26
c_scbond_it0.18
c_bond_d0.021
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.4
c_angle_deg1.8
c_improper_angle_d1.31
c_mcangle_it0.45
c_scangle_it0.31
c_mcbond_it0.26
c_scbond_it0.18
c_bond_d0.021
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2310
Nucleic Acid Atoms
Solvent Atoms369
Heterogen Atoms4

Software

Software
Software NamePurpose
CNSrefinement
SOLVEphasing
MOSFLMdata reduction
CCP4data scaling
CNSphasing