5GWF

FraC with GlcNAc(6S) bound


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.1293.1518% PEG8000, 210mM ammonium sulfate, 100mM sodium cacodylate
Crystal Properties
Matthews coefficientSolvent content
2.4650.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.16α = 90
b = 44.4β = 92.76
c = 114.36γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2702015-05-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NE3A1.0000Photon FactoryAR-NE3A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.5537.0691.80.0690.99714.85.3103405
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)
11.551.6376.80.290.9374.54.8

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 REPLACEMENTTHROUGHOUT3VWI1.5537.06100243316191.550.118950.117610.16307RANDOM16.022
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]
-0.220.53-0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.498
r_sphericity_free18.227
r_dihedral_angle_3_deg11.087
r_dihedral_angle_4_deg10.417
r_dihedral_angle_1_deg6.932
r_sphericity_bonded5.979
r_rigid_bond_restr3.953
r_long_range_B_refined3.052
r_long_range_B_other2.64
r_scangle_other2.627
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.498
r_sphericity_free18.227
r_dihedral_angle_3_deg11.087
r_dihedral_angle_4_deg10.417
r_dihedral_angle_1_deg6.932
r_sphericity_bonded5.979
r_rigid_bond_restr3.953
r_long_range_B_refined3.052
r_long_range_B_other2.64
r_scangle_other2.627
r_scbond_it2.34
r_scbond_other2.339
r_mcangle_other1.657
r_mcangle_it1.656
r_angle_refined_deg1.529
r_mcbond_it1.462
r_mcbond_other1.46
r_angle_other_deg0.995
r_chiral_restr0.101
r_bond_refined_d0.012
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5536
Nucleic Acid Atoms
Solvent Atoms762
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing