4ZQG

Crystal structure of the Moraxella catarrhalis DOX-P Reductoisomerase in complex with NADH, fosmidomycin and magnesium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION2910.1 M CHES pH 9.5, 20% (w/v) PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.7354.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.719α = 90
b = 65.719β = 90
c = 390.106γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.9687DiamondI24

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.543.510011.416.532902

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 DIFFRACTIONTHROUGHOUT2.543.531110166399.970.190460.188360.23019RANDOM63.553
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]
-0.18-0.09-0.180.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.843
r_dihedral_angle_4_deg23.734
r_dihedral_angle_3_deg16.941
r_long_range_B_refined7.237
r_long_range_B_other7.223
r_dihedral_angle_1_deg5.994
r_scangle_other4.638
r_mcangle_it3.728
r_mcangle_other3.728
r_scbond_it3.009
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.843
r_dihedral_angle_4_deg23.734
r_dihedral_angle_3_deg16.941
r_long_range_B_refined7.237
r_long_range_B_other7.223
r_dihedral_angle_1_deg5.994
r_scangle_other4.638
r_mcangle_it3.728
r_mcangle_other3.728
r_scbond_it3.009
r_scbond_other3.008
r_mcbond_it2.421
r_mcbond_other2.414
r_angle_refined_deg1.674
r_angle_other_deg0.895
r_chiral_restr0.085
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6044
Nucleic Acid Atoms
Solvent Atoms139
Heterogen Atoms150

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing