3K9D

CRYSTAL STRUCTURE OF PROBABLE ALDEHYDE DEHYDROGENASE FROM Listeria monocytogenes EGD-e


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52940.1M HEPES, PH 7.5, 25% PEG3350, 200MM SODIUM CHLORIDE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
2.6453.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 226.092α = 90
b = 226.092β = 90
c = 81.951γ = 90
Symmetry
Space GroupI 41

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-10-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
11.874098.90.0925.53.8170324-531.576
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.871.9499.20.93.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSADTHROUGHOUT220134937420899.820.240710.239120.29237RANDOM21.091
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]
0.370.37-0.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.682
r_dihedral_angle_3_deg16.756
r_dihedral_angle_4_deg15.558
r_scangle_it9.075
r_scbond_it7.705
r_dihedral_angle_1_deg6.19
r_mcangle_it4.931
r_mcbond_it4.426
r_angle_refined_deg1.297
r_nbtor_refined0.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.682
r_dihedral_angle_3_deg16.756
r_dihedral_angle_4_deg15.558
r_scangle_it9.075
r_scbond_it7.705
r_dihedral_angle_1_deg6.19
r_mcangle_it4.931
r_mcbond_it4.426
r_angle_refined_deg1.297
r_nbtor_refined0.293
r_xyhbond_nbd_refined0.176
r_symmetry_vdw_refined0.175
r_symmetry_hbond_refined0.156
r_nbd_refined0.151
r_chiral_restr0.089
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13597
Nucleic Acid Atoms
Solvent Atoms476
Heterogen Atoms9

Software

Software
Software NamePurpose
SHELXmodel building
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
SHELXphasing