6H76

SiaP in complex with Neu5Ac (RT)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP629828.5% PEG 6000, 100 mM MES pH 6.0, 0.1 M CsCl, 5% Jeffamine
Crystal Properties
Matthews coefficientSolvent content
2.2545.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.788α = 90
b = 75.31β = 90
c = 87.774γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293PIXELDECTRIS PILATUS3 6M2013-09-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9795DiamondI04

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
11.557.1699.70.0540.99913.85.151316
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.51.5399.70.7991.65.2

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 PHASINGTHROUGHOUT1.557.1648667258999.530.113790.111570.15454RANDOM25.321
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]
-0.22-1.061.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.091
r_sphericity_free23.421
r_dihedral_angle_3_deg13.973
r_sphericity_bonded11.934
r_dihedral_angle_4_deg7.076
r_dihedral_angle_1_deg5.506
r_scangle_other4.548
r_long_range_B_refined4.2
r_long_range_B_other4.199
r_scbond_it3.911
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.091
r_sphericity_free23.421
r_dihedral_angle_3_deg13.973
r_sphericity_bonded11.934
r_dihedral_angle_4_deg7.076
r_dihedral_angle_1_deg5.506
r_scangle_other4.548
r_long_range_B_refined4.2
r_long_range_B_other4.199
r_scbond_it3.911
r_scbond_other3.91
r_rigid_bond_restr3.347
r_mcangle_other2.86
r_mcangle_it2.858
r_mcbond_it2.386
r_mcbond_other2.378
r_angle_refined_deg1.637
r_angle_other_deg0.97
r_chiral_restr0.11
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_gen_planes_other0.002
r_bond_other_d0.001
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 Atoms2428
Nucleic Acid Atoms
Solvent Atoms172
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
ACORNphasing