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- PDB-7bsb: Mevo lectin- Native form-2 -

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Basic information

Entry
Database: PDB / ID: 7bsb
TitleMevo lectin- Native form-2
Componentslectin
KeywordsSUGAR BINDING PROTEIN / beta-prism I fold lectin / Archeal lectin / heptamer / ring shape structure
Function / homologyJacalin-like lectin domain superfamily / Jacalin-type lectin domain-containing protein
Function and homology information
Biological speciesMethanococcus voltae (archaea)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.45 Å
AuthorsSivaji, N. / Suguna, K. / Surolia, A. / Vijayan, M.
Funding support India, 1items
OrganizationGrant numberCountry
Department of Science & Technology (DST, India)EMR/2016/005205 India
CitationJournal: Glycobiology / Year: 2021
Title: Structural and related studies on Mevo lectin from Methanococcus voltae A3: the first thorough characterization of an archeal lectin and its interactions.
Authors: Sivaji, N. / Suguna, K. / Surolia, A. / Vijayan, M.
History
DepositionMar 30, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Feb 3, 2021Provider: repository / Type: Initial release
Revision 1.1Apr 21, 2021Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _citation.year
Revision 1.2Nov 29, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: lectin
G: lectin
A: lectin
D: lectin
E: lectin
F: lectin
C: lectin
H: lectin
I: lectin
J: lectin
K: lectin
L: lectin
M: lectin
N: lectin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)222,66735
Polymers220,97314
Non-polymers1,69421
Water5,062281
1
B: lectin
G: lectin
A: lectin
D: lectin
E: lectin
F: lectin
C: lectin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)111,62822
Polymers110,4877
Non-polymers1,14115
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: lectin
I: lectin
J: lectin
K: lectin
L: lectin
M: lectin
N: lectin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)111,03913
Polymers110,4877
Non-polymers5536
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)169.450, 169.450, 192.230
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number92
Space group name H-MP41212

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Components

#1: Protein
lectin /


Mass: 15783.812 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Methanococcus voltae (strain ATCC BAA-1334 / A3) (archaea)
Strain: ATCC BAA-1334 / A3 / Gene: Mvol_0737 / Production host: Escherichia coli (E. coli) / References: UniProt: D7DTD6
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C3H8O3
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C2H6O2
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 281 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.82 Å3/Da / Density % sol: 56.35 %
Crystal growTemperature: 296 K / Method: microbatch
Details: 6%(v/v) Tacsimate pH 6.0, 0.1 M MES monohydrate pH 6.0, 25%(w/v) polyethylene glycol 4000
PH range: 5.8-7.6

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU ULTRAX 18 / Wavelength: 1.5418 Å
DetectorType: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Dec 10, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.45→96.12 Å / Num. obs: 102790 / % possible obs: 99.9 % / Redundancy: 12.7 % / CC1/2: 0.998 / Rmerge(I) obs: 0.14 / Net I/σ(I): 11.8
Reflection shellResolution: 2.45→2.58 Å / Redundancy: 10 % / Mean I/σ(I) obs: 2.2 / Num. unique obs: 14786 / CC1/2: 0.828 / % possible all: 99.8

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4ZNO
Resolution: 2.45→70.599 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.916 / WRfactor Rfree: 0.27 / WRfactor Rwork: 0.231 / Average fsc free: 0.8751 / Average fsc work: 0.8953 / Cross valid method: FREE R-VALUE / ESU R: 0.37 / ESU R Free: 0.266
Details: Hydrogens have been added in their riding positions
RfactorNum. reflection% reflection
Rfree0.2704 5134 5.028 %
Rwork0.2311 96967 -
all0.233 --
obs-102101 99.312 %
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 47.684 Å2
Baniso -1Baniso -2Baniso -3
1--3.192 Å20 Å20 Å2
2---3.192 Å20 Å2
3---6.385 Å2
Refinement stepCycle: LAST / Resolution: 2.45→70.599 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14676 0 110 281 15067
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.01315022
X-RAY DIFFRACTIONr_bond_other_d0.0360.01713977
X-RAY DIFFRACTIONr_angle_refined_deg1.7171.63820219
X-RAY DIFFRACTIONr_angle_other_deg2.4221.58332459
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.30351922
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.93724.446623
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.398152561
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.261528
X-RAY DIFFRACTIONr_chiral_restr0.0740.22071
X-RAY DIFFRACTIONr_gen_planes_refined0.010.0216714
X-RAY DIFFRACTIONr_gen_planes_other0.0190.023000
X-RAY DIFFRACTIONr_nbd_refined0.170.22025
X-RAY DIFFRACTIONr_symmetry_nbd_other0.2150.212703
X-RAY DIFFRACTIONr_nbtor_refined0.1620.27083
X-RAY DIFFRACTIONr_symmetry_nbtor_other0.0770.26803
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1530.2403
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_other0.0940.24
X-RAY DIFFRACTIONr_symmetry_nbd_refined0.2030.221
X-RAY DIFFRACTIONr_nbd_other0.2730.2115
X-RAY DIFFRACTIONr_symmetry_xyhbond_nbd_refined0.1960.210
X-RAY DIFFRACTIONr_mcbond_it6.4634.8937745
X-RAY DIFFRACTIONr_mcbond_other6.4624.8937744
X-RAY DIFFRACTIONr_mcangle_it8.5837.3359648
X-RAY DIFFRACTIONr_mcangle_other8.5837.3359649
X-RAY DIFFRACTIONr_scbond_it7.1265.3957277
X-RAY DIFFRACTIONr_scbond_other7.1255.3957278
X-RAY DIFFRACTIONr_scangle_it9.6127.86210571
X-RAY DIFFRACTIONr_scangle_other9.6117.86210572
X-RAY DIFFRACTIONr_lrange_it12.02794.75461407
X-RAY DIFFRACTIONr_lrange_other12.02994.77261370
X-RAY DIFFRACTIONr_ncsr_local_group_10.0620.054100
X-RAY DIFFRACTIONr_ncsr_local_group_20.0620.054228
X-RAY DIFFRACTIONr_ncsr_local_group_30.0720.054234
X-RAY DIFFRACTIONr_ncsr_local_group_40.0670.054190
X-RAY DIFFRACTIONr_ncsr_local_group_50.0550.054218
X-RAY DIFFRACTIONr_ncsr_local_group_60.0640.054227
X-RAY DIFFRACTIONr_ncsr_local_group_70.0560.054200
X-RAY DIFFRACTIONr_ncsr_local_group_80.0570.053958
X-RAY DIFFRACTIONr_ncsr_local_group_90.0480.054308
X-RAY DIFFRACTIONr_ncsr_local_group_100.0720.054247
X-RAY DIFFRACTIONr_ncsr_local_group_110.0620.054198
X-RAY DIFFRACTIONr_ncsr_local_group_120.0680.054225
X-RAY DIFFRACTIONr_ncsr_local_group_130.0610.054131
X-RAY DIFFRACTIONr_ncsr_local_group_140.0690.054020
X-RAY DIFFRACTIONr_ncsr_local_group_150.060.054047
X-RAY DIFFRACTIONr_ncsr_local_group_160.0650.054082
X-RAY DIFFRACTIONr_ncsr_local_group_170.050.054085
X-RAY DIFFRACTIONr_ncsr_local_group_180.0630.054050
X-RAY DIFFRACTIONr_ncsr_local_group_190.0670.054001
X-RAY DIFFRACTIONr_ncsr_local_group_200.070.053980
X-RAY DIFFRACTIONr_ncsr_local_group_210.0670.054076
X-RAY DIFFRACTIONr_ncsr_local_group_220.060.054074
X-RAY DIFFRACTIONr_ncsr_local_group_230.0610.054075
X-RAY DIFFRACTIONr_ncsr_local_group_240.0660.054030
X-RAY DIFFRACTIONr_ncsr_local_group_250.0550.054042
X-RAY DIFFRACTIONr_ncsr_local_group_260.0640.054239
X-RAY DIFFRACTIONr_ncsr_local_group_270.060.054179
X-RAY DIFFRACTIONr_ncsr_local_group_280.0480.054210
X-RAY DIFFRACTIONr_ncsr_local_group_290.0560.054221
X-RAY DIFFRACTIONr_ncsr_local_group_300.0540.054196
X-RAY DIFFRACTIONr_ncsr_local_group_310.050.054003
X-RAY DIFFRACTIONr_ncsr_local_group_320.0660.054239
X-RAY DIFFRACTIONr_ncsr_local_group_330.070.054244
X-RAY DIFFRACTIONr_ncsr_local_group_340.0590.054173
X-RAY DIFFRACTIONr_ncsr_local_group_350.0510.054263
X-RAY DIFFRACTIONr_ncsr_local_group_360.0560.054127
X-RAY DIFFRACTIONr_ncsr_local_group_370.0610.054241
X-RAY DIFFRACTIONr_ncsr_local_group_380.040.054253
X-RAY DIFFRACTIONr_ncsr_local_group_390.0560.054246
X-RAY DIFFRACTIONr_ncsr_local_group_400.0670.054157
X-RAY DIFFRACTIONr_ncsr_local_group_410.0640.053960
X-RAY DIFFRACTIONr_ncsr_local_group_420.0810.054217
X-RAY DIFFRACTIONr_ncsr_local_group_430.0620.054292
X-RAY DIFFRACTIONr_ncsr_local_group_440.0590.054204
X-RAY DIFFRACTIONr_ncsr_local_group_450.0610.054256
X-RAY DIFFRACTIONr_ncsr_local_group_460.040.054216
X-RAY DIFFRACTIONr_ncsr_local_group_470.040.054240
X-RAY DIFFRACTIONr_ncsr_local_group_480.0540.054219
X-RAY DIFFRACTIONr_ncsr_local_group_490.0640.054116
X-RAY DIFFRACTIONr_ncsr_local_group_500.0610.053979
X-RAY DIFFRACTIONr_ncsr_local_group_510.0690.054183
X-RAY DIFFRACTIONr_ncsr_local_group_520.0620.054238
X-RAY DIFFRACTIONr_ncsr_local_group_530.0610.054205
X-RAY DIFFRACTIONr_ncsr_local_group_540.0460.054240
X-RAY DIFFRACTIONr_ncsr_local_group_550.0460.054178
X-RAY DIFFRACTIONr_ncsr_local_group_560.0370.054242
X-RAY DIFFRACTIONr_ncsr_local_group_570.0540.054140
X-RAY DIFFRACTIONr_ncsr_local_group_580.060.053966
X-RAY DIFFRACTIONr_ncsr_local_group_590.0620.054219
X-RAY DIFFRACTIONr_ncsr_local_group_600.0420.054269
X-RAY DIFFRACTIONr_ncsr_local_group_610.0570.054232
X-RAY DIFFRACTIONr_ncsr_local_group_620.0380.054253
X-RAY DIFFRACTIONr_ncsr_local_group_630.0360.054192
X-RAY DIFFRACTIONr_ncsr_local_group_640.0550.054182
X-RAY DIFFRACTIONr_ncsr_local_group_650.0670.053944
X-RAY DIFFRACTIONr_ncsr_local_group_660.0740.054229
X-RAY DIFFRACTIONr_ncsr_local_group_670.0620.054279
X-RAY DIFFRACTIONr_ncsr_local_group_680.0640.054200
X-RAY DIFFRACTIONr_ncsr_local_group_690.0550.054235
X-RAY DIFFRACTIONr_ncsr_local_group_700.0450.054174
X-RAY DIFFRACTIONr_ncsr_local_group_710.0590.053917
X-RAY DIFFRACTIONr_ncsr_local_group_720.0650.054210
X-RAY DIFFRACTIONr_ncsr_local_group_730.0710.054163
X-RAY DIFFRACTIONr_ncsr_local_group_740.0560.054140
X-RAY DIFFRACTIONr_ncsr_local_group_750.0630.054137
X-RAY DIFFRACTIONr_ncsr_local_group_760.0580.054067
X-RAY DIFFRACTIONr_ncsr_local_group_770.0640.053963
X-RAY DIFFRACTIONr_ncsr_local_group_780.0640.053965
X-RAY DIFFRACTIONr_ncsr_local_group_790.0570.053983
X-RAY DIFFRACTIONr_ncsr_local_group_800.0570.053990
X-RAY DIFFRACTIONr_ncsr_local_group_810.0590.053932
X-RAY DIFFRACTIONr_ncsr_local_group_820.080.054245
X-RAY DIFFRACTIONr_ncsr_local_group_830.0670.054201
X-RAY DIFFRACTIONr_ncsr_local_group_840.0680.054214
X-RAY DIFFRACTIONr_ncsr_local_group_850.0670.054123
X-RAY DIFFRACTIONr_ncsr_local_group_860.0650.054211
X-RAY DIFFRACTIONr_ncsr_local_group_870.0630.054271
X-RAY DIFFRACTIONr_ncsr_local_group_880.0460.054203
X-RAY DIFFRACTIONr_ncsr_local_group_890.0660.054191
X-RAY DIFFRACTIONr_ncsr_local_group_900.0560.054155
X-RAY DIFFRACTIONr_ncsr_local_group_910.0460.054154
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.45-2.5140.3493720.3267104X-RAY DIFFRACTION99.5473
2.514-2.5820.3353880.3146895X-RAY DIFFRACTION99.6306
2.582-2.6570.3913670.3166731X-RAY DIFFRACTION99.691
2.657-2.7390.3593260.2896569X-RAY DIFFRACTION99.7541
2.739-2.8290.3493380.2766370X-RAY DIFFRACTION99.7027
2.829-2.9280.3343240.2716158X-RAY DIFFRACTION99.8152
2.928-3.0390.3122970.2575966X-RAY DIFFRACTION99.6341
3.039-3.1630.3053100.245733X-RAY DIFFRACTION99.6866
3.163-3.3030.2952790.2445458X-RAY DIFFRACTION99.2046
3.303-3.4640.2662860.2265233X-RAY DIFFRACTION98.9955
3.464-3.6510.272750.2414965X-RAY DIFFRACTION98.8493
3.651-3.8730.2582240.2214733X-RAY DIFFRACTION98.3922
3.873-4.140.2662590.2234410X-RAY DIFFRACTION98.3776
4.14-4.4710.2052110.1814139X-RAY DIFFRACTION98.3718
4.471-4.8970.1991990.1633839X-RAY DIFFRACTION98.9706
4.897-5.4740.2111990.1813510X-RAY DIFFRACTION99.0387
5.474-6.3190.2891500.2163119X-RAY DIFFRACTION99.3315
6.319-7.7350.2211440.2132679X-RAY DIFFRACTION99.2965
7.735-10.9180.2291060.2032112X-RAY DIFFRACTION99.5065
10.918-12.70.258800.3021244X-RAY DIFFRACTION99.3994

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