2AG1

Crystal structure of Benzaldehyde lyase (BAL)- SeMet


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.8298PEG 200, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.652.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 150.165α = 90
b = 150.165β = 90
c = 195.607γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2005-03-14MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A0.9793, 0.9801, 0.9393EMBL/DESY, HamburgBW7A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.53599.50.0950.08212.5415708915624722
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.52.799.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT2.5824.822.5820057646940371000.2140.213280.21160.24496RANDOM31.673
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]
1.530.771.53-2.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.318
r_dihedral_angle_4_deg22.326
r_dihedral_angle_3_deg18.01
r_dihedral_angle_1_deg6.238
r_scangle_it1.623
r_angle_refined_deg1.515
r_scbond_it1.419
r_symmetry_vdw_refined0.472
r_mcangle_it0.462
r_mcbond_it0.401
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.318
r_dihedral_angle_4_deg22.326
r_dihedral_angle_3_deg18.01
r_dihedral_angle_1_deg6.238
r_scangle_it1.623
r_angle_refined_deg1.515
r_scbond_it1.419
r_symmetry_vdw_refined0.472
r_mcangle_it0.462
r_mcbond_it0.401
r_symmetry_hbond_refined0.33
r_nbtor_refined0.312
r_metal_ion_refined0.299
r_nbd_refined0.22
r_xyhbond_nbd_refined0.165
r_chiral_restr0.102
r_bond_refined_d0.014
r_gen_planes_refined0.005
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms16296
Nucleic Acid Atoms
Solvent Atoms400
Heterogen Atoms112

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
SHARPphasing