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- PDB-3pe9: Structures of Clostridium thermocellum CbhA fibronectin(III)-like... -

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Basic information

Entry
Database: PDB / ID: 3pe9
TitleStructures of Clostridium thermocellum CbhA fibronectin(III)-like modules
ComponentsFibronectin(III)-like module
KeywordsUNKNOWN FUNCTION / CbhA / beta-sandwich / Cellulosome
Function / homology
Function and homology information


Hydrolases; Glycosylases; Glycosidases, i.e. enzymes that hydrolyse O- and S-glycosyl compounds / cellulose binding / cellulase activity / cellulose catabolic process / metal ion binding
Similarity search - Function
Bacterial Ig domain / Cellulase N-terminal ig-like domain / Cellulase, Ig-like domain / Glycoside hydrolase family 9, His active site / Glycosyl hydrolases family 9 (GH9) active site signature 2. / Glycosyl hydrolases family 9, Asp/Glu active sites / Glycosyl hydrolases family 9 (GH9) active site signature 3. / Cellulose binding domain / Cellulose binding domain / Carbohydrate-binding module 3 ...Bacterial Ig domain / Cellulase N-terminal ig-like domain / Cellulase, Ig-like domain / Glycoside hydrolase family 9, His active site / Glycosyl hydrolases family 9 (GH9) active site signature 2. / Glycosyl hydrolases family 9, Asp/Glu active sites / Glycosyl hydrolases family 9 (GH9) active site signature 3. / Cellulose binding domain / Cellulose binding domain / Carbohydrate-binding module 3 / Carbohydrate-binding module 3 superfamily / CBM3 (carbohydrate binding type-3) domain profile. / Glycoside hydrolase family 9 / Glycosyl hydrolase family 9 / Carbohydrate-binding, CenC-like / Carbohydrate binding domain / Clostridium cellulosome enzymes repeated domain signature. / Dockerin domain / Dockerin domain profile. / Dockerin type I domain / Dockerin type I repeat / Dockerin domain superfamily / CBM2/CBM3, carbohydrate-binding domain superfamily / Six-hairpin glycosidase-like superfamily / Six-hairpin glycosidase superfamily / Galactose-binding-like domain superfamily / EF-Hand 1, calcium-binding site / EF-hand calcium-binding domain. / Immunoglobulin E-set / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
IODIDE ION / Glucanase
Similarity search - Component
Biological speciesClostridium thermocellum (bacteria)
MethodX-RAY DIFFRACTION / SAD / Resolution: 1.69 Å
AuthorsAlahuhta, P.M. / Lunin, V.V.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2012
Title: Structure and function of the Clostridium thermocellum cellobiohydrolase A X1-module repeat: enhancement through stabilization of the CbhA complex.
Authors: Brunecky, R. / Alahuhta, M. / Bomble, Y.J. / Xu, Q. / Baker, J.O. / Ding, S.Y. / Himmel, M.E. / Lunin, V.V.
History
DepositionOct 25, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 23, 2011Provider: repository / Type: Initial release
Revision 1.1May 9, 2012Group: Database references
Revision 1.2Feb 21, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Fibronectin(III)-like module
B: Fibronectin(III)-like module
C: Fibronectin(III)-like module
D: Fibronectin(III)-like module
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,14815
Polymers43,7524
Non-polymers1,39611
Water10,665592
1
A: Fibronectin(III)-like module
hetero molecules


Theoretical massNumber of molelcules
Total (without water)11,1923
Polymers10,9381
Non-polymers2542
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Fibronectin(III)-like module
hetero molecules


Theoretical massNumber of molelcules
Total (without water)11,3194
Polymers10,9381
Non-polymers3813
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Fibronectin(III)-like module
hetero molecules


Theoretical massNumber of molelcules
Total (without water)11,1923
Polymers10,9381
Non-polymers2542
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Fibronectin(III)-like module
hetero molecules


Theoretical massNumber of molelcules
Total (without water)11,4465
Polymers10,9381
Non-polymers5084
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)42.128, 103.281, 45.632
Angle α, β, γ (deg.)90.00, 106.53, 90.00
Int Tables number4
Space group name H-MP1211
DetailsThis structure contains the second fibronectin(III)-like module from clostridium thermocellum CbhA. The biological assembly cannot be determine without the whole enzyme.

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Components

#1: Protein
Fibronectin(III)-like module / Glycoside hydrolase / family 9


Mass: 10938.033 Da / Num. of mol.: 4 / Fragment: unp residues 915-1003
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Clostridium thermocellum (bacteria) / Gene: Cthe_0413 / Production host: Escherichia coli (E. coli) / References: UniProt: A3DCH2
#2: Chemical
ChemComp-IOD / IODIDE ION / Iodide


Mass: 126.904 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: I
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 592 / Source method: isolated from a natural source / Formula: H2O

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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: 2.18 Å3/Da / Density % sol: 43.45 %
Crystal growMethod: vapor diffusion / pH: 6.2
Details: 0.2 M Ammonium iodide and 20% (w/v) Polyethylene glycol 3,350, pH 6.2, VAPOR DIFFUSION, temperature 100K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: BRUKER AXS MICROSTAR / Wavelength: 1.5418 Å
DetectorType: Bruker Platinum 135 / Detector: CCD / Date: Jan 9, 2009 / Details: Helios mirrors
RadiationMonochromator: Helios mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.69→25 Å / Num. all: 41325 / Num. obs: 41325 / % possible obs: 98.8 % / Redundancy: 5.67 %
Reflection shellResolution: 1.69→1.78 Å / Redundancy: 2.84 % / Mean I/σ(I) obs: 2.53 / Rsym value: 0.4056 / % possible all: 97.6

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Processing

Software
NameVersionClassification
PROTEUM PLUSdata collection
SHELXmodel building
REFMAC5.5.0109refinement
SAINTdata reduction
PROTEUM PLUSdata scaling
SHELXphasing
RefinementMethod to determine structure: SAD / Resolution: 1.69→25 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.944 / SU B: 5.441 / SU ML: 0.088 / Cross valid method: THROUGHOUT / ESU R: 0.136 / ESU R Free: 0.132 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.22861 1843 5 %RANDOM
Rwork0.18188 ---
obs0.18442 34722 87.53 %-
all-34722 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 16.602 Å2
Baniso -1Baniso -2Baniso -3
1--0.4 Å20 Å2-0.15 Å2
2---0.43 Å20 Å2
3---0.74 Å2
Refinement stepCycle: LAST / Resolution: 1.69→25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2718 0 11 592 3321
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0220.0223012
X-RAY DIFFRACTIONr_bond_other_d0.0010.021974
X-RAY DIFFRACTIONr_angle_refined_deg1.9021.9574121
X-RAY DIFFRACTIONr_angle_other_deg1.00134866
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.0025395
X-RAY DIFFRACTIONr_dihedral_angle_2_deg29.14225.664143
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.1415512
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.9061513
X-RAY DIFFRACTIONr_chiral_restr0.1180.2458
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.023512
X-RAY DIFFRACTIONr_gen_planes_other0.0030.02585
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_it1.1031.51906
X-RAY DIFFRACTIONr_mcbond_other0.3921.5757
X-RAY DIFFRACTIONr_mcangle_it1.73123112
X-RAY DIFFRACTIONr_scbond_it2.74631106
X-RAY DIFFRACTIONr_scangle_it4.0314.51009
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.69→1.734 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.325 122 -
Rwork0.282 2236 -
obs--77.34 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.80581.24231.48532.47351.09513.1741-0.12670.2083-0.005-0.25560.09620.0566-0.17040.07520.03050.04710.0160.0140.05080.01510.065618.6256.28930.9319
22.8361-0.18821.26062.07890.51135.9328-0.02810.1154-0.0966-0.13320.0020.0954-0.0305-0.12830.02620.02580.01160.02970.02690.02840.083412.961453.262634.7611
32.0452-0.0922-0.62432.1176-0.21231.60990.0810.1914-0.2378-0.23340.01110.24350.1854-0.2115-0.09210.10350.0024-0.00580.04370.010.110710.701342.981731.2868
44.28371.1013-0.04049.2098-1.94773.3792-0.0282-0.1568-0.20640.16330.15060.75320.2735-0.547-0.12240.103-0.0039-0.00320.1263-0.00070.09323.054348.064930.6226
52.93850.2525-0.03921.51420.29651.7062-0.0049-0.05150.01370.0108-0.0063-0.0212-0.00040.00750.01120.0479-0.0010.00510.01480.00430.026818.07352.158740.8264
67.14354.89632.97757.09232.56764.3903-0.00340.2349-0.325-0.20210.0350.19670.2784-0.2586-0.03160.10350.02730.02060.09740.00410.086412.610841.601728.2704
71.17050.62140.79592.57031.47512.71790.04960.1197-0.249-0.06860.02430.07270.2044-0.1491-0.07390.07490.02420.00880.08990.00320.092319.5546.327229.0075
82.8564-1.58731.80744.41560.90645.1633-0.0479-0.29310.46430.28790.0459-0.0329-0.4212-0.12220.0020.1201-0.04260.07150.0935-0.03530.172425.531960.297946.1162
90.73831.52350.27254.55053.46797.396-0.04330.11140.0959-0.1772-0.00140.302-0.022-0.26520.04460.0960.0114-0.00260.1138-0.00570.116211.276423.216123.7561
102.2310.7588-0.22452.08140.29880.6329-0.03820.08170.0261-0.08940.00740.0123-0.12460.07650.03080.04930.0033-0.00080.0430.00440.064519.070432.940437.9541
110.24140.22481.12681.33671.9339.3129-0.04650.0710.0451-0.1783-0.01410.0977-0.2514-0.1390.06060.0386-0.0135-0.00220.08040.02110.058811.646628.989437.4718
120.38270.0113-0.02850.1983-0.15780.152-0.0130.3061-0.3221-0.28930.08010.04950.2176-0.1306-0.06710.4286-0.0806-0.04310.3935-0.12320.39264.153918.179319.9671
135.68810.35151.32353.3994-0.0972.91690.07170.1531-0.1517-0.242-0.010.26910.1432-0.233-0.06170.09130.00570.02880.05290.00130.067910.472716.946533.6437
149.4978-0.42934.60124.8306-0.67666.34520.17120.1451-0.2694-0.515-0.02430.59710.2783-0.6146-0.14690.1416-0.0049-0.00230.121-0.00120.12854.282519.203735.3427
151.1842-0.1883-0.00431.45320.58182.12290.0280.1368-0.1135-0.1136-0.03050.16360.1194-0.16940.00250.04720.00740.00650.04380.010.054313.803420.993734.1716
163.83270.24850.76312.1998-0.07224.67390.0124-0.17170.12520.21920.1001-0.13960.03180.1498-0.11240.0440.0036-0.00770.05060.01340.071624.57631.825842.6315
172.20630.1069-2.01468.0064-1.38522.2584-0.0943-0.2588-0.09640.37560.0622-0.1690.01880.07970.03210.05-0.00070.00590.14210.02530.08465.045824.84660.8348
183.0244-0.9903-0.90473.4064-0.71022.8721-0.0009-0.01390.0790.0408-0.0150.0086-0.292-0.12170.01590.049-0.0077-0.00520.0471-0.00180.0801-3.378833.364547.4705
192.11350.04960.57891.403-0.07273.89370.0216-0.2952-0.2720.2557-0.023-0.23740.2750.250.00140.1021-0.01750.00710.1107-0.00550.140410.096723.171457.5905
204.9813-0.132-0.1772.707-0.03621.76330.07090.0491-0.21240.0376-0.004-0.08990.13370.0956-0.06690.05050.00090.00870.0174-0.00540.02726.811917.600151.1911
217.6693.23892.16835.8358-1.606111.47010.0350.06570.0790.0099-0.1149-0.47380.07920.450.07990.0522-0.00530.00750.0469-0.00240.068414.570924.961754.4773
221.5496-0.17760.49530.9961-0.51451.45480.0170.00510.0005-0.03340.00890.0460.0211-0.0295-0.02590.0289-0.00260.00540.0128-0.01460.02190.705522.561649.178
236.8874-4.0214-0.41875.6630.11192.1669-0.0339-0.0202-0.18050.0564-0.0002-0.17720.21580.23410.03420.0845-0.0259-0.00010.0738-0.00250.05086.42313.701860.4933
243.4162-1.06231.95732.2622-0.71556.35930.03010.12480.1421-0.12750.05790.0758-0.1153-0.093-0.0880.03180.00040.00320.0401-0.01940.0691-7.638131.254645.2625
250.1134-0.30580.2255.4259-4.54734.0697-0.0188-0.1021-0.01630.2013-0.0836-0.2728-0.05230.19860.10240.09410.0372-0.04520.1598-0.01930.11347.489149.831661.3011
262.5167-1.0485-0.29772.3514-0.4460.8204-0.0395-0.05750.02090.06480.0072-0.0456-0.03050.0050.03220.0313-0.01770.00190.0217-0.00650.04771.903157.091348.085
276.8332-1.48671.36223.8696-0.61292.67820.0907-0.0145-0.1020.1375-0.0343-0.1950.12810.1921-0.05630.082-0.00580.03310.0421-0.00030.05438.530143.032652.6698
281.4185-0.23670.54242.4562-0.3812.2240.02090.0354-0.04050.0975-0.0212-0.19060.06380.23430.00020.043-0.00110.01930.0465-0.00350.040410.537949.134347.7114
294.6866-2.14652.77655.3175-3.96688.0381-0.0177-0.0522-0.01620.05050.10760.1704-0.1048-0.2531-0.08990.0466-0.0116-0.00120.0321-0.01980.0615-5.721749.799846.0067
307.293-4.23081.81756.3017-1.29273.08520.0122-0.0632-0.16050.1743-0.0479-0.25880.23530.30570.03570.0799-0.01630.01610.0762-0.00820.05289.598440.57456.7755
311.86-2.55352.15265.0847-3.11922.61490.039-0.0366-0.13910.04780.0469-0.01370.06340.0031-0.08590.0427-0.01190.00910.05710.00710.06842.227943.943457.4453
322.95721.4150.04654.024-1.02872.660.00560.30220.2702-0.25440.0640.1031-0.1826-0.0579-0.06960.05740.01620.0060.0648-0.00160.0709-6.696159.22640.7408
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 14
2X-RAY DIFFRACTION2A15 - 27
3X-RAY DIFFRACTION3A28 - 47
4X-RAY DIFFRACTION4A48 - 52
5X-RAY DIFFRACTION5A53 - 63
6X-RAY DIFFRACTION6A64 - 73
7X-RAY DIFFRACTION7A74 - 85
8X-RAY DIFFRACTION8A86 - 90
9X-RAY DIFFRACTION9B1 - 4
10X-RAY DIFFRACTION10B5 - 17
11X-RAY DIFFRACTION11B18 - 23
12X-RAY DIFFRACTION12B24 - 26
13X-RAY DIFFRACTION13B31 - 43
14X-RAY DIFFRACTION14B44 - 49
15X-RAY DIFFRACTION15B50 - 82
16X-RAY DIFFRACTION16B83 - 90
17X-RAY DIFFRACTION17C1 - 6
18X-RAY DIFFRACTION18C7 - 17
19X-RAY DIFFRACTION19C18 - 31
20X-RAY DIFFRACTION20C32 - 48
21X-RAY DIFFRACTION21C49 - 53
22X-RAY DIFFRACTION22C54 - 71
23X-RAY DIFFRACTION23C72 - 81
24X-RAY DIFFRACTION24C82 - 90
25X-RAY DIFFRACTION25D1 - 5
26X-RAY DIFFRACTION26D6 - 24
27X-RAY DIFFRACTION27D25 - 42
28X-RAY DIFFRACTION28D43 - 58
29X-RAY DIFFRACTION29D59 - 64
30X-RAY DIFFRACTION30D65 - 73
31X-RAY DIFFRACTION31D74 - 84
32X-RAY DIFFRACTION32D85 - 90

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