5VYS

Crystal structure of the WbkC N-formyltransferase (C47S variant) from Brucella melitensis


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5VYR 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729319-25%PEG-5000, 5 mM GDP-perosamine, 5 mM folinic acid, 100 mM MOPS
Crystal Properties
Matthews coefficientSolvent content
2.1843.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.927α = 90
b = 65.927β = 90
c = 234.7γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 135montel2016-08-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.25099.60.0960.09612.314.127237
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.398.40.4050.40548.1

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 REPLACEMENTTHROUGHOUT5vyr2.229.96525866137199.620.188740.185070.25784RANDOM28.643
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]
0.960.96-1.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.919
r_dihedral_angle_4_deg16.89
r_dihedral_angle_3_deg15.306
r_dihedral_angle_1_deg6.88
r_long_range_B_other5.573
r_long_range_B_refined5.572
r_scangle_other3.952
r_mcangle_it3.161
r_mcangle_other3.161
r_scbond_it2.428
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.919
r_dihedral_angle_4_deg16.89
r_dihedral_angle_3_deg15.306
r_dihedral_angle_1_deg6.88
r_long_range_B_other5.573
r_long_range_B_refined5.572
r_scangle_other3.952
r_mcangle_it3.161
r_mcangle_other3.161
r_scbond_it2.428
r_scbond_other2.426
r_mcbond_it2
r_mcbond_other1.993
r_angle_refined_deg1.592
r_angle_other_deg0.984
r_chiral_restr0.093
r_bond_refined_d0.013
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 Atoms3913
Nucleic Acid Atoms
Solvent Atoms250
Heterogen Atoms104

Software

Software
Software NamePurpose
REFMACrefinement
SAINTdata reduction
SADABSdata scaling
PHASERphasing