2XWI

SiaP R147K mutant in complex with Neu5Ac


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2V4CPDB ENTRY 2V4C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1727735 MG/ML SIAP (IN 20 MM HEPES, 10 MM NACL, 10 MM NEU5AC, PH 8.0) AND EQUAL VOLUME OF RESERVOIR SOLUTION (100MM MES PH 6.0 28.5% PEG 6K, 10MM SPERMINE TETRAHYDROCHLORIDE); TEMPERATURE 277K
Crystal Properties
Matthews coefficientSolvent content
2.2946.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.5α = 90
b = 74.52β = 90
c = 86.129γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-10-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
12.243.299.90.2210.210.1164952.626.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.3299.92.610.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2V4C2.19543.0652.51561184899.480.19750.19750.2623RANDOM32.94
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]
0.51-2.642.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.678
r_dihedral_angle_4_deg19.816
r_dihedral_angle_3_deg15.321
r_dihedral_angle_1_deg5.749
r_scangle_it2.106
r_scbond_it1.311
r_angle_refined_deg1.146
r_mcangle_it0.902
r_angle_other_deg0.847
r_mcbond_it0.492
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.678
r_dihedral_angle_4_deg19.816
r_dihedral_angle_3_deg15.321
r_dihedral_angle_1_deg5.749
r_scangle_it2.106
r_scbond_it1.311
r_angle_refined_deg1.146
r_mcangle_it0.902
r_angle_other_deg0.847
r_mcbond_it0.492
r_mcbond_other0.095
r_chiral_restr0.078
r_bond_refined_d0.018
r_bond_other_d0.007
r_gen_planes_refined0.005
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2426
Nucleic Acid Atoms
Solvent Atoms209
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
REFMACphasing