4ZQF

Crystal structure of DOX-P Reductoisomerase fosmidomycin and magnesium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2910.1 M CHES pH 10, 16% (w/v) PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.8957.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.55α = 90
b = 66.55β = 90
c = 389.479γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-03-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9795DiamondI03

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
12.277.910014.412.449315

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.264.914667624901000.226320.224380.26256RANDOM51.475
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]
1.260.631.26-4.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.902
r_dihedral_angle_3_deg17.115
r_dihedral_angle_4_deg14.528
r_dihedral_angle_1_deg6.068
r_long_range_B_refined5.649
r_long_range_B_other5.634
r_scangle_other3.823
r_mcangle_it3.467
r_mcangle_other3.467
r_scbond_it2.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.902
r_dihedral_angle_3_deg17.115
r_dihedral_angle_4_deg14.528
r_dihedral_angle_1_deg6.068
r_long_range_B_refined5.649
r_long_range_B_other5.634
r_scangle_other3.823
r_mcangle_it3.467
r_mcangle_other3.467
r_scbond_it2.54
r_scbond_other2.538
r_mcbond_it2.356
r_mcbond_other2.353
r_angle_refined_deg1.61
r_angle_other_deg0.877
r_chiral_restr0.083
r_bond_refined_d0.014
r_gen_planes_refined0.007
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 Atoms5996
Nucleic Acid Atoms
Solvent Atoms176
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing