6H75

SiaP A11N in complex with Neu5Ac (RT)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP629328.5% PEG 6000, 100 mM MES, 5% Jeffamine, 0.1 M LiCl
Crystal Properties
Matthews coefficientSolvent content
2.2946.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.173α = 90
b = 75.485β = 90
c = 88.223γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS PILATUS 2M2013-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.92DiamondI04-1

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
11.4548.1799.70.05114.85.357587
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)
11.451.4799.51.050.5441.55.3

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 DIFFRACTIONAB INITIO PHASINGTHROUGHOUT1.4548.1754623289899.550.1110.109140.14562RANDOM28.602
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]
-0.42-0.981.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.429
r_sphericity_free24.87
r_dihedral_angle_3_deg14.868
r_sphericity_bonded12.698
r_dihedral_angle_4_deg10.13
r_dihedral_angle_1_deg5.369
r_scangle_other5.025
r_long_range_B_refined4.65
r_long_range_B_other4.649
r_rigid_bond_restr4.457
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.429
r_sphericity_free24.87
r_dihedral_angle_3_deg14.868
r_sphericity_bonded12.698
r_dihedral_angle_4_deg10.13
r_dihedral_angle_1_deg5.369
r_scangle_other5.025
r_long_range_B_refined4.65
r_long_range_B_other4.649
r_rigid_bond_restr4.457
r_scbond_it4.411
r_scbond_other4.411
r_mcangle_other3.092
r_mcangle_it3.089
r_mcbond_it2.625
r_mcbond_other2.613
r_angle_refined_deg1.585
r_angle_other_deg0.864
r_chiral_restr0.106
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms2431
Nucleic Acid Atoms
Solvent Atoms164
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
ACORNphasing