2VDJ

Crystal Structure of Homoserine O-acetyltransferase (metA) from Bacillus Cereus with Homoserine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
181.6M AMMONIUM SULFATE, 0.1 M TRIS, PH 8, 10MM HOMOSERINE
Crystal Properties
Matthews coefficientSolvent content
2.549

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 96.39α = 90
b = 96.39β = 90
c = 75.58γ = 90
Symmetry
Space GroupP 41 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2007-01-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-1SSRLBL9-1

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
12100930.1116.85622903-3
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)
122.1299.50.512.597

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 2GHR219.472172911441000.2010.1990.246RANDOM26.85
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]
0.590.59-1.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.739
r_dihedral_angle_4_deg14.797
r_dihedral_angle_3_deg14.225
r_dihedral_angle_1_deg5.724
r_scangle_it3.697
r_scbond_it2.53
r_mcangle_it1.669
r_mcbond_it1.017
r_angle_refined_deg0.987
r_nbtor_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.739
r_dihedral_angle_4_deg14.797
r_dihedral_angle_3_deg14.225
r_dihedral_angle_1_deg5.724
r_scangle_it3.697
r_scbond_it2.53
r_mcangle_it1.669
r_mcbond_it1.017
r_angle_refined_deg0.987
r_nbtor_refined0.3
r_symmetry_hbond_refined0.183
r_nbd_refined0.173
r_symmetry_vdw_refined0.154
r_xyhbond_nbd_refined0.119
r_chiral_restr0.069
r_bond_refined_d0.007
r_gen_planes_refined0.003
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 Atoms2217
Nucleic Acid Atoms
Solvent Atoms163
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing