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- PDB-4xso: Crystal structure of apo-form Alr3699/HepE from Anabaena sp. stra... -

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Basic information

Entry
Database: PDB / ID: 4xso
TitleCrystal structure of apo-form Alr3699/HepE from Anabaena sp. strain PCC 7120
ComponentsAlr3699 protein
KeywordsTRANSFERASE / GT-B fold / glycosyltransferase
Function / homology
Function and homology information


biosynthetic process / glycosyltransferase activity / nucleotide binding
Similarity search - Function
Glycosyltransferase Family 4 / Glycosyltransferase subfamily 4-like, N-terminal domain / Glycosyl transferase, family 1 / Glycosyl transferases group 1 / Glycogen Phosphorylase B; / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesNostoc sp. (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.01 Å
AuthorsWang, X.P. / Dai, Y.N. / Jiang, Y.L. / Cheng, W. / Chen, Y.X. / Zhou, C.Z.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China31370757 China
CitationJournal: Glycobiology / Year: 2016
Title: Structural and enzymatic analyses of a glucosyltransferase Alr3699/HepE involved in Anabaena heterocyst envelop polysaccharide biosynthesis
Authors: Wang, X.P. / Jiang, Y.L. / Dai, Y.N. / Cheng, W. / Chen, Y. / Zhou, C.Z.
History
DepositionJan 22, 2015Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Jan 13, 2016Provider: repository / Type: Initial release
Revision 1.1Apr 13, 2016Group: Database references
Revision 1.2Mar 20, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
B: Alr3699 protein
A: Alr3699 protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,1156
Polymers84,7472
Non-polymers3684
Water2,684149
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3110 Å2
ΔGint-17 kcal/mol
Surface area29990 Å2
MethodPISA
Unit cell
Length a, b, c (Å)78.289, 133.469, 142.812
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221

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Components

#1: Protein Alr3699 protein


Mass: 42373.453 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: glycerol
Source: (gene. exp.) Nostoc sp. (strain PCC 7120 / UTEX 2576) (bacteria)
Strain: PCC 7120 / UTEX 2576 / Gene: alr3699 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8YQW3
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 149 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.2 Å3/Da / Density % sol: 44.12 %
Crystal growTemperature: 289 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 1.0 M ammonium citrate tribasic pH 7.0, 0.1 M Bis-Tris propane pH 7.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.97923 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 21, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97923 Å / Relative weight: 1
ReflectionResolution: 2.01→50 Å / Num. obs: 48403 / % possible obs: 99.6 % / Redundancy: 3.3 % / Rmerge(I) obs: 0.084 / Net I/σ(I): 17.56
Reflection shellResolution: 2.01→2.08 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.481 / Mean I/σ(I) obs: 2.96 / % possible all: 99

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Processing

Software
NameVersionClassification
REFMAC5.7.0032refinement
HKL-2000data scaling
PHENIXphasing
HKL-2000data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.01→38.71 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.939 / SU B: 4.444 / SU ML: 0.122 / Cross valid method: THROUGHOUT / ESU R: 0.202 / ESU R Free: 0.18 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24567 2467 5.1 %RANDOM
Rwork0.19446 ---
obs0.19711 45852 96.42 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 41.148 Å2
Baniso -1Baniso -2Baniso -3
1-2.27 Å20 Å20 Å2
2---1.1 Å2-0 Å2
3----1.16 Å2
Refinement stepCycle: 1 / Resolution: 2.01→38.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5560 0 24 149 5733
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0180.0195682
X-RAY DIFFRACTIONr_bond_other_d0.0010.025588
X-RAY DIFFRACTIONr_angle_refined_deg1.8061.9597714
X-RAY DIFFRACTIONr_angle_other_deg0.874312800
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.9775724
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.71224.797246
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.00515940
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.3081528
X-RAY DIFFRACTIONr_chiral_restr0.1080.2914
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0216490
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021294
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it3.4643.7732908
X-RAY DIFFRACTIONr_mcbond_other3.4613.7722907
X-RAY DIFFRACTIONr_mcangle_it4.3355.6353628
X-RAY DIFFRACTIONr_mcangle_other4.3345.6373629
X-RAY DIFFRACTIONr_scbond_it4.9434.3672774
X-RAY DIFFRACTIONr_scbond_other4.9374.3672774
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other7.076.3414087
X-RAY DIFFRACTIONr_long_range_B_refined8.62331.1756345
X-RAY DIFFRACTIONr_long_range_B_other8.63731.0416320
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.01→2.062 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.315 181 -
Rwork0.243 3363 -
obs--96.41 %

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