2WT9

Acinetobacter baumanii nicotinamidase pyrazinamidease


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12.0 M AMMONIUM SULPHATE, 200 MM SODIUM CACODYLATE, PH 5.5, 200 MM LITHIUM CHLORIDE AND 20% GLYCEROL.
Crystal Properties
Matthews coefficientSolvent content
2.244.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.64α = 113.19
b = 46.89β = 88.25
c = 59.48γ = 115.61
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
11.6528.488.60.0812.23.447549
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)
11.651.6975.40.493.253.4

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 1IM51.6528.44517023781000.1820.1790.235RANDOM20.03
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]
4.231.880.42-0.77-0.52-2.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.618
r_dihedral_angle_4_deg15.286
r_dihedral_angle_3_deg14.354
r_dihedral_angle_1_deg6.731
r_scangle_it5.069
r_mcangle_it4.096
r_scbond_it3.762
r_mcbond_it3.189
r_angle_refined_deg1.914
r_mcbond_other1.176
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.618
r_dihedral_angle_4_deg15.286
r_dihedral_angle_3_deg14.354
r_dihedral_angle_1_deg6.731
r_scangle_it5.069
r_mcangle_it4.096
r_scbond_it3.762
r_mcbond_it3.189
r_angle_refined_deg1.914
r_mcbond_other1.176
r_angle_other_deg1.053
r_chiral_restr0.115
r_bond_refined_d0.021
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms3208
Nucleic Acid Atoms
Solvent Atoms300
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing