3E18

CRYSTAL STRUCTURE OF NAD-BINDING PROTEIN FROM Listeria innocua


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5294100MM BIS-TRIS, PH 6.5, 25% PEG3350, 200MM MAGNESIUM CHLORIDE HEXAHYDRATE, 10% GLYCEROL, VAPOR DIFFUS SITTING DROP, TEMPERATURE 294K, pH 6.50
Crystal Properties
Matthews coefficientSolvent content
2.5451.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.083α = 90
b = 91.555β = 90
c = 96.453γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MIRRORS2008-07-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
11.955099.90.0936.86.259448-528.45
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)
11.952.0298.80.711.54.4

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 DIFFRACTIONSADTHROUGHOUT1.952057400181499.780.188320.18680.23656RANDOM36.157
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]
4.52-2.46-2.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.823
r_dihedral_angle_3_deg15.286
r_dihedral_angle_4_deg9.302
r_scangle_it7.37
r_dihedral_angle_1_deg5.954
r_scbond_it5.102
r_mcangle_it4.302
r_mcbond_it3.303
r_angle_refined_deg1.308
r_nbtor_refined0.298
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.823
r_dihedral_angle_3_deg15.286
r_dihedral_angle_4_deg9.302
r_scangle_it7.37
r_dihedral_angle_1_deg5.954
r_scbond_it5.102
r_mcangle_it4.302
r_mcbond_it3.303
r_angle_refined_deg1.308
r_nbtor_refined0.298
r_symmetry_hbond_refined0.219
r_xyhbond_nbd_refined0.161
r_nbd_refined0.16
r_symmetry_vdw_refined0.133
r_chiral_restr0.086
r_bond_refined_d0.009
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 Atoms5335
Nucleic Acid Atoms
Solvent Atoms418
Heterogen Atoms151

Software

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