5NHS

The crystal structure of Xanthomonas albilineans N5, N10-methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.52910.15 M malic acid, 20% PEG 3350, 0.1 M sodium cacodylate pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.550.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 123.295α = 90
b = 76.404β = 90
c = 66.641γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2014-11-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLNLS BEAMLINE W01B-MX21.45864LNLSW01B-MX2

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
12.1166.6499.20.11.45236804
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.112.1794.60.970.471.542845

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 REPLACEMENTTHROUGHOUT1B0A2.1166.6435007181299.250.193580.191160.24054RANDOM42.668
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]
-0.041.42-1.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.798
r_dihedral_angle_4_deg14.759
r_dihedral_angle_3_deg14.599
r_long_range_B_refined7.021
r_long_range_B_other7.013
r_dihedral_angle_1_deg6.133
r_scangle_other4.07
r_mcangle_it3.051
r_mcangle_other3.051
r_scbond_it2.551
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.798
r_dihedral_angle_4_deg14.759
r_dihedral_angle_3_deg14.599
r_long_range_B_refined7.021
r_long_range_B_other7.013
r_dihedral_angle_1_deg6.133
r_scangle_other4.07
r_mcangle_it3.051
r_mcangle_other3.051
r_scbond_it2.551
r_scbond_other2.55
r_angle_refined_deg2.148
r_mcbond_it1.916
r_mcbond_other1.916
r_angle_other_deg1.148
r_chiral_restr0.127
r_bond_refined_d0.023
r_gen_planes_refined0.01
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 Atoms4149
Nucleic Acid Atoms
Solvent Atoms292
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing